Molecular electronegativity in density functional theory (II) - Direct calculation of group electronegativity and the atomic charges in a group

Science in China, Series B: Chemistry

Volumn 39, Issue 1, 1996, Pages 20-28

  Yang, Zhongzhi ^a,b   Shen, Erzhong ^a  

^a JILIN UNIVERSITY   (China)

^b LIAONING NORMAL UNIVERSITY   (China)

Author keywords

Atomic charges in a group; Density functional theory; Electronegativity equalization principle; Group electronegativity

Indexed keywords

EID: 0347553521     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (24)

1. Pauling, L., The Nature of the Chemical Bond, 3rd ed., Ithaca, New York: Cornel University Press, 1960.
2. Wells, P. R., The group electronegativity, Prog. Phys. Org. Chem., 1968, 6: 111.
3. Inamoto, N., Masuda, S., Tori, K. et al., Effects of fixed substituents upon substituent chemical shifts, Tetrahedron Lett., 1978, 46: 4547.
4. Sen, K. D., Jorgensen, C. K. (eds.), Electronegativity, New York: Springer-Verlag, 1987, 6-7.
5. Marriott, S., Reynolds, W. F., Taft, R. W. et al., Substituent electronegativity parameters, J. Org. Chem., 1984, 49: 959.
6. Huheey, J. E., The electronegativity of groups, J. Phys. Chem., 1965, 69: 3284.
7. Sanderson, R. T., Polar Covalence, New York: Academic Press, 1983;
8. Sanderson, R. T., Chemical Bond and Bond Energies, New York: Academic Press, 1976.
9. Bratsch, S. G., A group electronegativity method with Pauling units, J. Chem. Educ., 1985, 62: 101.
10. Mullay, J., Calculation of group electronegativity, J. Am. Chem. Soc., 1985, 107: 7271.
11. Bergmann, D., Hinze, J., In Electronegativity (eds. Sen, K. D., Jorgensen, C. K.), New York: Springer-Verlag, 1987, 145.
12. Boyd, R. J., Edgecombe, K. E., Group electronegativity from the bond critical point method, J. Am. Chem. Soc., 1992, 114: 1652.
13. Jiang, M. C., Dei, C. C., Inductive effect in nonconjugate system, Acta Chimica Sinica (in Chinese), 1962, 28: 275.
14. Zhou, G. R., On electronegativity equalization principle, Acta Chimica Sinica (in Chinese), 1985, 43: 1.
15. Han, Z. R., Calculation of group electronegativity, Acta Chimica Sinica (in Chinese), 1990, 48: 627.
16. Reed, L. H., Allen, L. C., Bond polarity index: application to group electronegativity, J. Phys. Chem., 1992, 96: 157.
17. Proft, F. De., Langenaeker, W., Geerings, P., Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness and softness, J. Phys. Chem., 1993, 97: 1826.
18. Wray, V., Ernst, L., Jakobsen, H. J., Carbon-carbon spin-spin coupling constants in monosubstituted benzenes, J. Magn. Reson., 1980, 40: 55.
19. Inamoto, N., Masuda, S., Revised method for calculation of group electronegativities, Chem. Lett., 1982, 1003.
20. Datta, D., Singh, S. N., Evaluation of group electronegativity by Pauling's thermochemical method, J. Phys. Chem., 1990, 94: 2187.
21. Yang, Z. Z., Shen, E. Z., Molecular electronegativity in density functional theory, Science in China, Series B, 1995, 38: 521.
22. Yang, Z. Z., Shen, E. Z., Wang, L. H., A new scheme for calculating atomic charges in big molecules, J. Mol. Structure (Theochem.), 1994, 312: 167.
23. Mortier, W. J., Genechten, K. V., Gasteiger, J., Electronegativity equalization: application and parameterization, J. Am. Chem. Soc., 1985, 107: 829.
24. Mortier, W. J., Ghosh, S. K., Shankar, S., Electronegativity equalization method for the calculation of atomic charges in molecules, J. Am. Chem. Soc., 1986, 108: 4315.