Extension of MNDO to d orbitals: Parameters and results for the second-row elements and for the zinc group

Journal of Physical Chemistry

Volumn 100, Issue 2, 1996, Pages 616-626

  Thiel, Walter ^a   Voityuk, Alexander A ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038762283     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952148o     Document Type: Article

References (87)

1. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899.
2. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
3. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209, 221.
4. Dewar, M. J. S. J. Phys. Chem. 1985, 89, 2145.
5. Thiel, W. Tetrahedron 1988, 44, 7393.
6. (a) Stewart, J. J. P. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1990; pp 45-81.
7. (b) Boyd, D. B. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1990; pp 321-354.
8. Thiel, W.; Voityuk, A. A. Theor. Chim. Acta 1992, 81, 391.
9. Thiel, W.; Voityuk, A. A. Int. J. Quantum Chem. 1992, 44, 807.
10. Thiel, W.; Voityuk, A. A. J. Mol. Struct. 1994, 313, 141.
11. (a) Al: Davis, L. P.; Guidry, R. M.; Williams, J. R.; Dewar, M. J. S.; Rzepa, H. S. J. Comput. Chem. 1981, 2, 433.
12. (b) Si: Dewar, M. J. S.; Friedheim, J.; Grady, G.; Healy, E. F.; Stewart, J. J. P. Organometallics 1986, 5, 375.
13. (c) P: Dewar, M. J. S.; McKee, M. L.; Rzepa, H. S. J. Am. Chem. Soc. 1978, 100, 3607.
14. (d) S: Dewar, M. J. S.; Reynolds, C. H. J. Comput. Chem. 1986, 7, 140.
15. (e) Cl: Dewar, M. J. S.; Rzepa, H. S. J. Comput. Chem. 1983, 4, 158.
16. (f) Br: Dewar, M. J. S.; Healy, E. F. J. Comput. Chem. 1983, 4, 542.
17. (g) I: Dewar, M. J. S.; Healy, E. F.; Stewart, J. J. P. J. Comput. Chem. 1984, 5, 358.
18. (h) Zn: Dewar, M. J. S.; Merz, K. M. Organometallics 1986, 5, 1494.
19. (i) Hg: Dewar, M. J. S.; Grady, G. L.; Merz, K. M.; Stewart, J. J. P. Organometallics 1985, 4, 1964.
20. (a) Al: Dewar, M. J. S.; Holder, A. J. Organometallics 1990, 9, 508.
21. (b) Si: Dewar, M. J. S.; Jie, C. Organometallics 1987, 6, 1486.
22. (c) P: Dewar, M. J. S.; Jie, C. J. Mol. Struct. 1989, 187, 1.
23. (d) S: Dewar, M. J. S.; Yuan, Y.-C. Inorg. Chem. 1990, 29, 3881.
24. (e) Cl, Br, I: Dewar, M. J. S.; Zoebisch, E. G. J. Mol. Struct. 1988, 180, 1.
25. (f) Zn: Dewar, M. J. S.; Merz, K. M. Organometallics 1988, 7, 522.
26. (g) Dewar, M. J. S.; Jie, C. Organometallics 1989, 8, 1547.
27. Stewart, J. J. P. J. Comput. Chem. 1991, 12, 320.
28. Dewar, M. J. S.; Jie, C.; Yu, J. Tetrahedron 1993, 49, 5003.
29. Holder, A. J.; Dennington, R. D.; Jie, C. Tetrahedron 1994, 50, 627.
30. AMPAC 5.0 (1994) with Graphical User Interface; Semichem: 7128 Summitt, Shawnee, KS 66216.
31. Dewar, M. J. S.; Thiel, W. Theor. Chim. Acta 1977, 46, 89.
32. (a) Klopman, G. J. Am. Chem. Soc. 1964, 86, 4550.
33. (b) Ohno, K. Theor. Chim. Acta 1964, 2, 219.
34. There are a few misprints in eqs 22-26 and Table 2 of ref 7 which will be corrected in a brief erratum (in press).
35. Schulz, J.; Iffert, R.; Jug, K. Int. J. Quantum Chem. 1985, 27, 461.
36. (a) Clementi, E.; Raimondi, D. L. J. Chem. Phys. 1963, 38, 2686.
37. (b) Clementi, E.; Raimondi, D. L.; Reinhardt, W. P. J. Chem. Phys. 1967, 47, 1300.
38. Thiel, W. Program MNDO93, version 4.1, distributed by Cray Research as part of the UniChem software.
39. Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: London, 1986.
40. Chase, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. R.; McDonald, R. A.; Syverud, A. N. JANAF Thermochemical Tables, 3rd ed.; J. Phys. Chem. Ref. Data 1985, 14, Suppl. 1.
41. Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. Gas Phase Ion and Neutral Thermochemistry; J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1.
42. Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schum, R. H.; Halow, I.; Bailey, S. M.; Churney, K. L.; Nuttall, R. L. The NBS Tables of Chemical Thermodynamic Properties; J. Phys. Chem. Ref. Data 1982, 11, Suppl. 2.
43. Krasnov, K. S., Ed. Molecular Constants of Inorganic Compounds: Khimia: Leningrad, 1979 (in Russian).
44. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure IV, Constants of Diatomic Molecules; van Nostrand: New York, 1979.
45. Hirota, E.; Iijima, T.; Kuchitsu, K.; Lafferty, W. J.; Ramsay, D. A. Structure Data of Free Polyatomic Molecules; Landolt-Börnstein New Series; Springer-Verlag: Berlin, 1992; Vol. II/21.
46. Callomon, J. H.; Hirota, E.; Iijima, T.; Kuchitsu, K.; Lafferty, W. J. Structure Data of Free Polyatomic Molecules; Landolt-Börnstein New Series; Springer-Verlag: Berlin, 1987; Vol. II/15.
47. Callomon, J. H.; Hirota, E.; Kuchitsu, K.; Lafferty, W. J.; Maki, A. G.; Pote, C. S. Structure Data of Free Polyatomic Molecules; Landolt-Börnstein New Series; Springer-Verlag: Berlin, 1976; Vol. II/7.
48. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. J. Phys. Chem. Ref. Data 1979, 8, 619.
49. Robinson, J. W., Ed. Handbook of Spectroscopy; CRC Press: Boca Raton, FL, 1980; Vol. I.
50. Demaison, J.; Hüttner, W.; Tiemann, E.; Vogt, J.; Wlodarczak, G. Molecular Constants; Landolt-Börnstein New Series; Springer-Verlag: Berlin, 1992; Vol. II/19c.
51. Demaison, J.; Dubrulle, A.; Hüttner, W.; Tiemann, E. Molecular Constants; Landolt-Börnstein New Series; Springer-Verlag: Berlin, 1982; Vol. II/14.
52. Demaison, J.; Hüttner, W.; Starck, B.; Buck, I.; Tischer, R.; Winnewisser, M. Molecular Constants; Landolt-Börnstein New Series; Springer-Verlag: Berlin, 1974; Vol. II/6.
53. Starck, B. Molecular Constants; Landolt-Börnstein New Series-Springer-Verlag: Berlin, 1967; Vol. II/4.
54. Pilcher, G.; Skinner, H. A. In The Chemistry of the Metal-Carbon Bond; Hartley, F. R., Patai, S., Eds.; Wiley: New York, 1982; pp 43-90.
55. Pilcher, G. In The Chemistry of Organophosphorus Compounds; Hartley, F. R., Ed.; Wiley: New York, 1990; Vol. I, pp 127-136.
56. Walsh, R. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; Wiley: New York, 1989; pp 371-391.
57. Benson, S. W.; Cruickshanck, F. R.; Golden, D. M.; Haugen, G. R.; O'Neal, H. E.; Rodgers, A. S.; Shaw, R.; Walsh, R. Chem. Rev. 1969, 69, 279.
58. Benson, S. W. Chem. Rev. 1978, 78, 23.
59. Herron, J. T. J. Phys. Chem. Ref. Data 1987, 16, 1.
60. Keesee, R. G.; Castleman, A. W. J. Phys. Chem. Ref. Data 1986, 15, 1011.
61. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
62. Gardner, P. J.; Preston, S. R.; Siertsema, R.; Steele, D. J. Comput. Chem. 1993, 14, 1523.
63. Darling, C. L.; Schlegel, H. B. J. Chem. Phys. 1993, 97, 8207.
64. Essefar, M.; Luna, A.; Mo, O.; Yanez, M. J. Phys. Chem. 1993, 97, 6607.
65. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4907.
66. Reed, A. E.; Weinhold, F. J. Am. Chem. Soc. 1986, 108, 3586.
67. Reed, A. E.; Schleyer, P. v. R. J. Am. Chem. Soc. 1990, 112, 1434.
68. Magnusson, E. J. Am. Chem. Soc. 1990, 112, 7940.
69. Weis, P.; Ochsenfeld, C.; Ahlrichs, R.; Kappes, M. M. J. Chem. Phys. 1992, 97, 2553.
70. Almlöf, J.; Faegri, K.; Schilling, B. E. R.; Lüthi, H. P. Chem. Phys. Lett. 1984, 106, 266.
71. Cai, M. F.; Djugan, T. P.; Bondybey, V. E. Chem. Phys. Lett. 1989, 155, 430.
72. Bauschlicher, C. W.; Partridge, H.; Langhoff, S. R.; Taylor, P. R.; Walsh, S. P. J. Chem. Phys. 1987, 56, 7007.
73. Rendell, A. P.; Lee, T. J.; Komornicki, A. Chem. Phys. Lett. 1991, 178, 462.
74. Palagyi, Z.; Grev, R. S.; Schaefer, H. F. J. Am. Chem. Soc. 1993, 115, 1936.
75. Sodupe, M.; Bauschlicher, C. W. Chem. Phys. Lett. 1991, 181, 321.
76. Bauschlicher, C. W.; Sodupe, M.; Partridge, H. J. Chem. Phys. 1992, 96, 4453.
77. Leroy, G.; Temsamani, D. R.; Wilante, C.; Dewispelaere, J.-P. J. Mol. Struct. 1994, 309, 113.
78. Dixon, D. A.; Arduengo, A. J. J. Am. Chem. Soc. 1987, 109, 338.
79. Clotet, A.; Rubio, J.; Illas, F. J. Mol. Struct. 1988, 164, 351.
80. Breidung, J.; Thiel, W. J. Comput. Chem. 1992, 13, 165 and references cited therein.
81. Raghavachari, K.; Rohlfing, C. M.; Binkley, J. S. J. Chem. Phys. 1990, 93, 5862.
82. Hofmann, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1994, 166, 4947.
83. McKee, M.; Shevlin, P. B.; Rzepa, H. S. J. Am. Chem. Soc. 1986, 108, 5793.
84. Kolb, M.; Thiel, W. J. Comput. Chem. 1993, 14, 775.
85. (a) Antes, I. Masters Thesis, University of Marburg, 1994.
86. (b) Antes, I.; Frenking, G. Organometallics 1995, 14, 4263.
87. Thiel, W.; Voityuk, A. A. To be published.