Polarizabilities of carbon dioxide and carbodiimide. Assessment of theoretical model dependencies on dipole polarizabilities and dipole polarizability anisotropies

Journal of Physical Chemistry A

Volumn 104, Issue 48, 2000, Pages 11355-11361

  Lewis, Michael ^a   Wu, Zhengyu ^a   Glaser, Rainer ^a  

^a UNIVERSITY OF MISSOURI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; ATOMS; ELECTRON ENERGY LEVELS; ELECTRONIC DENSITY OF STATES; FINITE ELEMENT METHOD; MOLECULAR STRUCTURE; POLARIZATION;

CARBODIIMIDE; FINITE FIELD METHOD; STATIC ELECTRIC DIPOLE POLARIZABILITY TENSOR; VALENCE;

CARBON DIOXIDE;

EID: 0034504003     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002927r     Document Type: Article

References (51)

1. Khorana, H. G. Chem. Rev. 1953, 53, 145.
2. Kurzer, F.; Douraghi-Zadeh, K. Chem. Rev. 1967, 67, 107.
3. Williams, A.; Ibrahim, I. T. Chem. Rev. 1981, 81, 589.
4. (a) Schimzu, T.; Seki, N.; Taka, H.; Kamigata, N. J. Org. Chem. 1996, 67, 6013.
5. (b) Schuster, E.; Hesse, C.; Schumann, D. Synlett 1991, 12, 916.
6. (c) Olah, G. A.; Wu, A.; Farooq, O. Synthesis 1989, 7, 568.
7. (a) Caulfield, J. L.; Wishnok, J. S.; Tannenbaum, S. R. J. Biol. Chem. 1998, 273, 12689.
8. (b) Burrows, C. J.; Muller, J. G. Chem. Rev. 1998, 98, 1109.
9. (a) Glaser, R.; Son, M.-S. J. Am. Chem. Soc. 1996, 118, 10942.
10. (b) Glaser, R.; Rayat, S.; Lewis, M.; Son, M.-S.; Meyer, S. J. Am. Chem. Soc. 1999, 121, 6108.
11. (c) Glaser, R.; Lewis, M. Org. Lett. 1999, 1, 273.
12. (a) Suzuki, T.; Yamaoka, R.; Nishi, M.; Ide, H.; Makino, K. J. Am. Chem. Soc. 1996, 118, 2515.
13. (b) Suzuki, T.; Kanaori, K.; Tajima, K.; Makino, K. Nucleic Acids Symp. Ser. 1997, 37, 313.
14. (c) Suzuki, T.; Yamada, M.; Kanaori, K.; Tajima, K.; Makino, K. Nucleic Acids Symp. Ser. 1998, 39, 177.
15. Lucas, L. T.; Gatehouse, D.; Shuker, D. E. G. J. Biol. Chem. 1999, 274, 18319.
16. (a) Slebioda, M. Tetrahedron 1995, 51, 7829.
17. (b) Ibrahim, I. T.; Williams, A. J. Chem. Soc., Perkin Trans. 2 1982, 1459.
18. Nguyen, M. T.; Riggs, N. V.; Radom, L.; Winnewisser, M.; Winnewisser, B. P.; Birk, M. Chem. Phys. 1988, 122, 305.
19. Bertran, J.; Oliva, A.; Jose, J.; Duran, M.; Molina, P.; Alajarin, M.; Leonardo, C. L.; Elguero, J. Chem. Soc., Perkin Trans. 2 1992, 299.
20. (a) Nguyen, M. T.; Ha, T.-K. J. Chem. Soc., Perkin Trans. 2 1983, 1297.
21. (b) Lehn, J. M.; Munsch, B. Theor. Chim. Acta 1968, 12, 91.
22. Pracna, P.; Winnewisser, M.; Winnewisser, B. P. J. Mol. Spectrosc. 1993, 162, 127.
23. (a) Lewis, M.; Glaser, R. J. Am. Chem. Soc. 1998, 120, 8541.
24. (b) Lewis, M.; Glaser, R., to be submitted for publication.
25. Glaser, R.; Wu, Z.; Lewis, M. J. Mol. Struct., in press.
26. Glaser, R.; Lewis, M.; Wu, Z. J. Comput. Chem., submitted for publication.
27. Lewis, M.; Glaser, R., to be submitted for publication.
28. For related studies of the quadrupolarity of conjugated systems, see also: (a) Glaser, R.; Lewis, M.; Wu, Z. J. Mol. Model 2000, 6, 86.
29. (b) Glaser, R.; Chen, G. S. Chem. Mater. 1997, 9, 28.
30. Kurtz H. A.; Dudis, D. Quantum Mechanical Methods for Predicting Nonlinear Optical Properties. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; WileyVCH, John Wiley and Sons Inc.: New York, 1998; Vol. 12.
31. (a) Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry-Introduction to Advanced Electronic Structure Theory; MacMillan Publishing Co., Inc.: New York, 1982.
32. (b) Hehre, W. L.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986.
33. (a) Head-Gordon, M.; Pople, J. A.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
34. (b) Hampel, C.; Peterson, K. A.; Werner, H.-J. Chem. Phys. Lett. 1992, 120, 1.
35. 6-31G* and 6-31G**: (a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
36. (b) Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
37. (c) Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
38. 6-311G**: (a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
39. (b) McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
40. Diffuse functions: Clark, T.; Chandrasekhar, J.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
41. Multiple polarization functions: Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
42. D95V basis set: Dunning, T. H.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III., Ed.; Plenum Press: New York, 1976; Vol. 3, p 1.
43. cc-pVnZ basis sets: Wilson, A.; Mourik, van T.; Dunning, T. H. J. Mol. Struct. (THEOCHEM) 1997, 388, 339, and references therein.
44. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision C.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
45. Bridge, N. J.; Buckingham, A. D. Proc. R. Soc., Ser. A 1966, 295, 334.
46. (a) Guerreiro, M.; Bras, N.; Balin, M.; Leclerq, J.-M. Chem. Phys. Lett. 1997, 274, 315.
47. (b) Maroulis, G.; Thakker, A. J. J. Chem. Phys. 1990, 93, 4164.
48. Alpher, R. D.; White, D. R. Phys. Fluids 1959, 2, 153.
49. Das, A. K.; Thakkar, A. J. J. Phys. B: Mol. Opt. Phys. 1998, 31, 2215.
50. Teachout, R. R.; Pack, R. T. At. Data 1971, 3, 195.
51. Miller, T. M.; Bederson, B. In Atomic and Molecular Polariz-abilities-A Review of Recent Advances in Advances in Atomic and Molecular Physics; Bates, D. R., Bederson, B., Eds.; 1997; Vol. 13, p 1.