Analysis of the delocalization in the topological theory of chemical bond

Journal of Molecular Structure

Volumn 450, Issue 1-3, 1998, Pages 59-68

  Noury, S ^a   Colonna, F ^a   Savin, A ^a   Silvi, B ^a  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

Chemical bond; Delocalization; Topological theory

Indexed keywords

EID: 0032170030     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(98)00413-X     Document Type: Conference Paper

References (22)

1. Huggins M.L. Science. 55:1922;679.
2. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, NY, 1948.
3. L. Salem, The Molecular Orbital Theory of Conjugated Systems, W.A. Benjamin, Reading, MA, 1966.
4. C.A. Coulson, Valence, Clarendon Press, Oxford, 1952.
5. R. Daudel, Quantum Theory of The Chemical Bond, Reidel, Dordrecht, 1974.
6. R.F.W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.
7. Silvi B., Savin A. Nature. 371:1994;683.
8. Becke A.D., Edgecombe K.E. J. Chem. Phys. 92:1990;5397.
9. R.F.W. Bader, in: O. Chalvet, R. Daudel, S. Diner, J.P. Malrieu (Eds.), Localization and Delocalization in Quantum Chemistry, vol. I, Reidel, Dordrecht, 1975, pp. 15-38.
10. Savin A., Silvi B., Colonna F. Can. J. Chem. 74:1996;1088.
11. S. Diner and P. Claverie, in: O. Chalvet, R. Daudel, S. Diner, J.P. Malrieu (Eds.), Localization and Delocalization in Quantum Chemistry, vol. II, Reidel, Dordrecht, 1976, pp. 395-448.
12. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed., Academic Press, London, 1989.
13. Mayer I. Theor. Chim. Acta. 67:1985;315.
14. Mayer I. Int. J. Quantum Chem. 29:1986;73.
15. Ángyán J.G., Loos M., Mayer I. J. Phys. Chem. 98:1994;5244.
16. Savin A., Becke A.D., Flad J., Nesper R., Preuss H., von Schnering H.G. Angew. Chem. Int. Ed. Engl. 30:1991;409.
17. Becke A.D. J. Chem. Phys. 98:1993;5648.
18. Lee C., Yang Y., Parr R.G. Phys. Rev. B. 37:1988;785.
19. 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, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Revision D.4, Gaussian, Pittsburgh, PA, 1995.
20. S. Noury, X. Krokidis, F. Fuster, B. Silvi, TopMod package, 1997.
21. Magnusson E. J. Am. Chem. Soc. 112:1990;7940.
22. Reed A.E., von Ragué Schleyer P. J. Am. Chem. Soc. 112:1990;1434.