Comparative X-ray Diffraction Studies and Molecular Orbital Calculations on Diazinium Dicyanomethylides

Supramolecular Chemistry

Volumn 13, Issue 1, 2001, Pages 93-102

  Matsumoto, Kiyoshi ^a   Uchida, Takane ^b   Toda, Mituso ^c   Hayashi, Naoto ^a   Ikemi, Yukio ^a   Aoyama, Kinuyo ^b   Kakehi, Akikazu ^c  

^a KYOTO UNIVERSITY   (Japan)

^b UNIVERSITY OF FUKUI   (Japan)

^c SHIZUOKA UNIVERSITY   (Japan)

Author keywords

Cycloimmonium ylide; MO calculations; Stable ylide; X ray diffraction

Indexed keywords

EID: 0035566830     PISSN: 10610278     EISSN: None     Source Type: Journal    
DOI: 10.1080/10610270108034886     Document Type: Article

References (53)

1. Zugravescu, I. and Petrovanu, M., N-Ylide Chemistry, McGraw Hill International, New York, 1976.
2. Surpateanu, G., Catteau, J. P., Karafiloglu, P. and Lablanche, A. (1976). Tetrahedron, 32, 2647.
3. Matsumoto, K., Katsura, H., Uchida, T., Aoyama, K. and Machiguchi, T. (1966). J. Chem. Soc., Perkin Trans., 1, 2599 and previous work from our laboratory.
4. Buss, C., Desiderato, R. and Sass, R. L. (1964). J. Am. Chem. Soc., 86, 3157; for other examples of X-ray analytical data of ylidic compounds, see: Bailey, N. A., Hull, S. E., Kersting, G. F. and Morrison, J. (1971). Chem. Commun., p. 1429; Toupet, L. and Delugeard, Y. (1979). Acta Crystallogr., Sect. B, 35, 1935.
5. Buss, C., Desiderato, R. and Sass, R. L. (1964). J. Am. Chem. Soc., 86, 3157; for other examples of X-ray analytical data of ylidic compounds, see: Bailey, N. A., Hull, S. E., Kersting, G. F. and Morrison, J. (1971). Chem. Commun., p. 1429; Toupet, L. and Delugeard, Y. (1979). Acta Crystallogr., Sect. B, 35, 1935.
6. Buss, C., Desiderato, R. and Sass, R. L. (1964). J. Am. Chem. Soc., 86, 3157; for other examples of X-ray analytical data of ylidic compounds, see: Bailey, N. A., Hull, S. E., Kersting, G. F. and Morrison, J. (1971). Chem. Commun., p. 1429; Toupet, L. and Delugeard, Y. (1979). Acta Crystallogr., Sect. B, 35, 1935.
7. Karzazi, Y., Surpateanu, G., Lungu, C. N. and Vergaten, G. (1997). J. Mol. Struc., 406, 45.
8. Matsumoto, K., Uchida, T. and Uno, C. (1982). Heterocycles, 19, 1849; Matsumoto, K., Uchida, T., Ikemi, Y., Fujita, H., Aoyama, K. and Asahi, M. (1986). Heterocycles, 24, 339; Matsumoto, K., Uchida, T., Aoyama, K., Tanaka, T. and Asahi, M. (1986). Chem. Express, 1, 419; 1, 423.
9. Matsumoto, K., Uchida, T. and Uno, C. (1982). Heterocycles, 19, 1849; Matsumoto, K., Uchida, T., Ikemi, Y., Fujita, H., Aoyama, K. and Asahi, M. (1986). Heterocycles, 24, 339; Matsumoto, K., Uchida, T., Aoyama, K., Tanaka, T. and Asahi, M. (1986). Chem. Express, 1, 419; 1, 423.
10. Matsumoto, K., Uchida, T. and Uno, C. (1982). Heterocycles, 19, 1849; Matsumoto, K., Uchida, T., Ikemi, Y., Fujita, H., Aoyama, K. and Asahi, M. (1986). Heterocycles, 24, 339; Matsumoto, K., Uchida, T., Aoyama, K., Tanaka, T. and Asahi, M. (1986). Chem. Express, 1, 419; 1, 423.
11. Matsumoto, K., Uchida, T. and Uno, C. (1982). Heterocycles, 19, 1849; Matsumoto, K., Uchida, T., Ikemi, Y., Fujita, H., Aoyama, K. and Asahi, M. (1986). Heterocycles, 24, 339; Matsumoto, K., Uchida, T., Aoyama, K., Tanaka, T. and Asahi, M. (1986). Chem. Express, 1, 419; 1, 423.
12. Matsumoto, K., Katsura, H., Uchida, T., Aoyama, K. and Machiguchi, T. (1997). Heterocycles, 45, 2443.
13. Matsumoto, K., Ciobanu, M., Aoyama, K. and Uchida, T. (1997). Heterocyclic Communications, 3, 499.
14. Matsumoto, K., Uchida, T. and Kakehi, A. (1998). Heterocyclic Communications, 4, 501.
15. Linn, W. J., Webster, O. W. and Benson, R. E. (1965). J. Am. Chem. Soc., 87, 3651.
16. -3, respectively. The atomic scattering factors for all atoms and the anomalous dispersion correction factors for atoms other than hydrogen were taken from the literature [18-20]. All calculations were performed using the TEXAN [21] crystallographic software package from Molecular Structure Corporation.
17. Semi-empirical calculations were performed using CAChe systems (Version 3.7, CAChe Scientific, Oxford Molecular Group). MINDO/3: Bingham, R. C., Dewar, M. J. S. and Lo, D. H. (1975). J. Am. Chem. Soc., 97, 1294; MNDO: Dewar, M. J. S. and Thiel, W. J. (1977). J. Am. Chem. Soc., 99, 4899; AM1: Dewar, M. J. S., Zoebisch, E. G., Hearly, E. F. and Stewart, J. J. P. (1985). J. Am. Chem. Soc., 107, 3902; PM3: Stewart, J. J. P. (1989). J. Comp. Chem., 10, 209 and references cited.
18. Semi-empirical calculations were performed using CAChe systems (Version 3.7, CAChe Scientific, Oxford Molecular Group). MINDO/3: Bingham, R. C., Dewar, M. J. S. and Lo, D. H. (1975). J. Am. Chem. Soc., 97, 1294; MNDO: Dewar, M. J. S. and Thiel, W. J. (1977). J. Am. Chem. Soc., 99, 4899; AM1: Dewar, M. J. S., Zoebisch, E. G., Hearly, E. F. and Stewart, J. J. P. (1985). J. Am. Chem. Soc., 107, 3902; PM3: Stewart, J. J. P. (1989). J. Comp. Chem., 10, 209 and references cited.
19. Semi-empirical calculations were performed using CAChe systems (Version 3.7, CAChe Scientific, Oxford Molecular Group). MINDO/3: Bingham, R. C., Dewar, M. J. S. and Lo, D. H. (1975). J. Am. Chem. Soc., 97, 1294; MNDO: Dewar, M. J. S. and Thiel, W. J. (1977). J. Am. Chem. Soc., 99, 4899; AM1: Dewar, M. J. S., Zoebisch, E. G., Hearly, E. F. and Stewart, J. J. P. (1985). J. Am. Chem. Soc., 107, 3902; PM3: Stewart, J. J. P. (1989). J. Comp. Chem., 10, 209 and references cited.
20. Semi-empirical calculations were performed using CAChe systems (Version 3.7, CAChe Scientific, Oxford Molecular Group). MINDO/3: Bingham, R. C., Dewar, M. J. S. and Lo, D. H. (1975). J. Am. Chem. Soc., 97, 1294; MNDO: Dewar, M. J. S. and Thiel, W. J. (1977). J. Am. Chem. Soc., 99, 4899; AM1: Dewar, M. J. S., Zoebisch, E. G., Hearly, E. F. and Stewart, J. J. P. (1985). J. Am. Chem. Soc., 107, 3902; PM3: Stewart, J. J. P. (1989). J. Comp. Chem., 10, 209 and references cited.
21. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
22. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
23. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
24. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
25. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
26. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
27. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
28. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
29. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
30. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
31. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
32. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
33. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
34. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
35. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
36. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
37. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
38. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
39. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
40. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
41. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
42. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H.
43. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
44. Ab initio calculations were performed by IBM R6000 computer using the Mulliken 2.0 package (Version 2.0, IBM Corporation). STO-3G: Hehre, W. J., Stewart, R. F. and Pople, J. A. (1969). J. Chem. Phys., 51, 2657; Hehre, W. J., Ditchfield, R., Stewart, R. F. and Pople, J. A. (1970). J. Chem. Phys., 52, 2769; Pietro, W. J., Levi, B. A., Hehre, W. J. and Stewart, R. F. (1980). Inorg. Chem., 19, 2225; Pietro, W. J. and Hehre, W. J. (1983). J. Comput. Chem., 4, 241; STO-3G*: Collins, J. B., Schleyer, P. v. R., Binkley, J. S. and Pople, J. A. (1976). J. Chem. Phys., 64, 5142; 3-21G: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am. Chem. Soc., 104, 5039; 3-21G*: Pietro, W. J., Francl, M. M., Hehre, W. J., DeFrees, D. J., Pople, J. A. and Binkley, J. S. (1982). J. Am Chem. Soc., 104, 5039; 4-31G: Ditchfield, R., Hehre, W. J. and Pople, J. A., (1971). J. Chem. Phys., 54, 724; Hehre, W. J. and Pople, J. A. (1972). J. Chem. Phys., 56, 4233; Kill, J. D. and Pople, J. A. (1975). J. Chem. Phys., 62, 2921; Hehre, W. J. and Lathan, W. A. (1972). J. Chem. Phys., 56, 5255; 6-31G: Hehre, W. J., Ditchfleld, R. and Pople, J. A. (1972). J. Chem. Phys., 56, 2257; Binkley, J. S., Pople, J. A. and Hehre, W. J. (1977). J. Chem. Phys., 66, 879; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654. 6-31G*: Hariharan, P. C. and Pople, J. A. (1972). Chem. Phys. Lett., 66, 217; Francl, M. M., Pietro, W. J., Hehre, W. J., Binkley, J. S., DeFrees, D. J. and Pople, J. A. (1982). J. Chem. Phys., 77, 3654; 6-31G**: Hehre, W. J., Radom, L., Schleyer, P. v. R. and Pople, J. A. (1986). Ab initio Molecular Orbital Theory, John Wiley & Sons, New York, p. 82; 6-311G: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6-311G*: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; 6311G**: Krishnan, R., Frisch, M. J. and Pople, J. A. (1980). J. Chem. Phys., 72, 4244; D95: Dunning, T. H. (1970). J. Chem. Phys., 55, 2823; Dunning, T. H. and Hay, P. J., Gaussian Basic Sets for Molecular Calculations in Method of Electronic Structure Theory, Schaefer III, H. F. (Ed.), Plenum Press, New York, 1977; D95*: Dunning, T. H. (1971). J. Chem. Phys., 55, 3958; Magnusson, E. and Schaefer III, H. F. (1985). J. Chem. Phys., 83, 5721.
45. Delley, B. (1990). J. Chem. Phys., 92, 508.
46. Unpublished results from our laboratory.
47. Matsumoto, K., Ohta, R., Uchida, T., Nishioka, H. and Yoshida, M. (1997). J. Heterocyclic Chem., 34, 203.
48. MITHRIL: Gilmore, C. J. (1984). J. Appl. Cryst., 17, 42; DIFDIR: Beurskens, P. T., Technical Report 1984/1, Crystallography Laboratory, Toernooiveld, 6525 Ed Nijmegen, Netherlands.
49. MITHRIL: Gilmore, C. J. (1984). J. Appl. Cryst., 17, 42; DIFDIR: Beurskens, P. T., Technical Report 1984/1, Crystallography Laboratory, Toernooiveld, 6525 Ed Nijmegen, Netherlands.
50. Cromer, D. T. and Weber, J. T., International Tables for X-ray Crystallography, Vol. IV, The Kynoch Press, Birmingham, UK, 1974, Table 2.2A.
51. Ibers, J. A. and Hamilton, W. C. (1964). Acta Crystallogr., 17, 781.
52. Cromer, D. T., International Tables for X-ray Crystallography, Vol. IV, The Kynoch Press, Birmingham, UK, 1974, Table 2.3.1.
53. TEXRAY Structure Analysis Package, Molecular Structure Corporation, 1985.