Substituent effects on basicity in Group 15 compounds: An analysis based on proton affinities, charge distributions, and dipole polarizabilities

Canadian Journal of Chemistry

Volumn 75, Issue 1, 1997, Pages 60-67

  Howard, S T ^a   Foreman, J P ^a   Edwards, P G ^a  

^a CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

Basicity; Dipole moment; Electric field gradient; Electron density; Lone pairs; Polarizability; Proton affinity; Quantum chemistry

Indexed keywords

CARRIER CONCENTRATION; ELECTRIC FIELD EFFECTS; ELECTRON ENERGY LEVELS; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTROSTATICS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; PROTONS; QUANTUM THEORY;

BASICITY; CHARGE DISTRIBUTION; DIPOLE POLARIZABILITIES; PROTON AFFINITY; QUANTUM CHEMISTRY; SUBSTITUENT EFFECTS;

PH EFFECTS;

EID: 0030818961     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v97-009     Document Type: Article

References (34)

1. T.-H. Tang, W.-J. Hu, D.-Y. Yan, and Y.-P. Cui. J. Mol. Struct. (THEOCHEM), 207, 327 (1990).
2. S.T. Howard and J.A. Platts. J. Phys. Chem. 99, 9027 (1995).
3. A. Baeten, F. De Proft, and P. Geerlings. Chem. Phys. Lett. 235, 17 (1995).
4. J.K. Nagle. J. Am. Chem. Soc. 112, 4741 (1990).
5. R.F.W. Bader. Atoms in molecules; a quantum theory. Oxford University Press, Oxford. 1990.
6. R.F.W. Bader, T.A. Keith, K.M. Gough, and K.E. Laidig. Mol. Phys. 75, 1167 (1989).
7. K.E. Laidig and R.F.W. Bader. J. Chem. Phys. 93, 7213 (1990).
8. S.T. Howard. Molec. Phys. 85, 395 (1995).
9. P. Coppens. J. Phys. Chem. 93, 7979 (1989).
10. P. Coppens. Annu. Rev. Phys. Chem. 43, 663 (1992).
11. R.C. Binning, Jr. and L.A. Curtiss. J. Comput. Chem. 11, 1206 (1990).
12. A.D. Mclean and G.S. Chandler. J. Chem. Phys. 72, 5639 (1980); R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople. J. Chem. Phys. 72, 650 (1980).
13. A.D. Mclean and G.S. Chandler. J. Chem. Phys. 72, 5639 (1980); R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople. J. Chem. Phys. 72, 650 (1980).
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, P.J. Stewart, M. Head-Gordon, C. Gonzalez, and J.A. Pople, Gaussian 94, Revision C.3. Gaussian, Inc., Pittsburgh, Pa. 1995.
15. R.F. Hout, B.A. Levi, and W.J. Hehre. J. Comput. Chem. 3, 234 (1982).
16. S.F. Boys and F. Bernardi. Mol. Phys. 19, 553 (1970).
17. F.W. Biegler-König, R.F.W. Bader, and T. Tang. J. Comput. Chem. 3, 317 (1982).
18. S. Ikuta and P. Kebarle. Can. J. Chem. 61, 97 (1983).
19. R.H. Staley and J.L. Beauchamp. J. Am. Chem. Soc. 96, 6252 (1974).
20. R.F. Nalewajski and J. Korchowiec. J. Mol. Catal. 54, 324 (1989).
21. Y. Aray, C. Gatti, and J. Murgich. J. Chem. Phys. 101, 9800 (1994).
22. Y. Aray, J.C. Casilimas, and J. Murgich. J. Phys. Chem. 100, 5291 (1996).
23. K. Woźniak, H. Heyong, J. Klinowski, B. Nogaj, D. Lemański, D.E. Hibbs, M.B. Hursthouse, and S.T. Howard. J. Chem. Soc. Faraday Trans. 91, 3925 (1995).
24. R.F.W. Bader, P.J. MacDougall, and C.D.H. Lau. J. Am. Chem. Soc. 106, 1594 (1984).
25. R.F.W. Bader and P.J. MacDougall. J. Am. Chem. Soc. 107, 6788 (1985).
26. R.J. Gillespie and I. Hargittai. The VSEPR model of molecular geometry, Allyn and Bacon, Boston. 1991.
27. N.J.C. Stutchbury and D.L. Cooper. J. Phys. Chem. 79, 4967 (1983).
28. R.F.W. Bader. Can. J. Chem. 64, 1036 (1986).
29. R.J. Boyd and K.E. Edgecombe. J. Am. Chem. Soc. 110, 4182 (1988).
30. J.M.L. Martin and T.J. Lee. Chem. Phys. Lett. 258, 136 (1996).
31. K. Hiraoka, M. Nasu, S. Fujimaki, and S. Yamabe. J. Phys. Chem. 99, 15822 (1995).
32. J.F. Wolf, R.H. Staley, I. Koppel, M. Taagepera, R.T. McIver, J.L. Beauchamp, and R.W. Taft. J. Am. Chem. Soc. 99, 5417 (1977).
33. R.R. Cordermann and J.L. Beauchamp. Inorg. Chem. 17, 1585 (1978).
34. R.V. Hodges and J.L. Beauchamp. Inorg. Chem. 14, 1887 (1975).