A direct evaluation of regional Fukui functions in molecules

Chemical Physics Letters

Volumn 304, Issue 5-6, 1999, Pages 405-413

  Contreras, Renato R ^a   Fuentealba, Patricio ^a   Galván, Marcelo ^b   Pérez, Patricia ^a  

^a UNIVERSITY OF CHILE   (Chile)

^b DEPARTAMENTO DE QUÍMICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001154851     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(99)00325-5     Document Type: Article

References (29)

1. R.G. Parr, W. Yang, in: R. Breslow, J.B. Goodenough, J. Halpern, J.S. Rowlinson (Eds.), Density Functional Theory of Atoms and Molecules, The International Series of Monographs on Chemistry, Oxford Science Publications, Oxford, 1989.
2. J.L. Gázquez, in: K.D. Sen (Ed.), Structure and Bonding, vol. 80, Chemical Hardness, Springer, New York, 1993, p. 27.
3. R.G. Parr, R.G. Pearson, J. Am. Chem. Soc. 105 (1983) 7512.
4. L.J. Pauling, Am. Chem. Soc. 54 (1932) 3570.
5. R.G. Pearson, Proc. Natl. Acad. Sci. USA 83 (1986) 8440.
6. R.G. Pearson, J. Chem. Ed. 64 (1987) 561.
7. Z. Zhou, R.G. Parr, J. Am. Chem. Soc. 112 (1990) 5720.
8. P. Pérez, R. Contreras, A. Aizman, Chem. Phys. Lett. 260 (1996) 236.
9. A. Fortunelli, Chem. Phys. Lett. 248 (1996) 50.
10. R. Contreras, J. Andrés, P. Pérez, A. Aizman, O. Tapia, Theor. Chim. Acta 99 (1998) 183.
11. M. Berkowitz, R.G. Parr, J. Chem. Phys. 88 (1988) 2554.
12. R.G. Parr, W. Yang, J. Am. Chem. Soc. 106 (1984) 4049.
13. W. Yang, W.J. Mortier, J. Am. Chem. Soc. 108 (1986) 5708.
14. P. Senet, J. Chem. Phys. 107 (1997) 2516.
15. K. Fukui, Theory of Orientation and Stereoselection, Springer, Berlin, 1973.
16. P. Fuentealba, R.G. Parr, J. Chem. Phys. 94 (1991) 5559.
17. Balawender, R. Komorowski, L. Szczepan, Int. J. Quantum Chem. 61 (1997) 499.
18. S.G. Lias, J.F. Liebman, R.D. Levin, J. Phys. Chem. Ref. Data 13 (1984) 695.
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheesman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.V. Foresman, J. Ciolowski, B.B. Stephanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, T.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, V.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Gaussian, Inc., Pittsburgh, PA, 1995.
20. W. Langenaeker, M. De Decker, P. Geerlings, J. Mol. Struct. (Theochem) 207 (1990) 115.
21. C. Reichardt, in: H.F. Ebel (Ed.), Solvents and Solvent Effects in Organic Chemistry, VCH, Weinheim, 1988.
22. S.H. Pine, J.B. Hendrickson, D.J. Cram, G.S. Hammond, Organic Chemistry, 2nd ed., McGraw-Hill, New York, 1992, p. 211.
23. A.P. Sutton, Electronic Structure of Materials, Clarendon, Oxford, 1994, p. 41.
24. A. Cedillo, R.G. Parr, J. Chem. Phys. 105 (1996) 9557.
25. Y. Li, N.S. Evans, J. Am. Chem. Soc. 117 (1995) 4885.
26. R.G. Pearson, J. Chem. Ed. 64 (1987) 561.
27. M. Galván, A. Dal Pino Jr., J.D. Joannopoulos, Phys. Rev. Lett. 70 (1993) 21.
28. M. Berthelot, M. Decouzon, J.F. Gal, C. Laurence, J.Y. Le Questel, P.C. Maria, J. Tortajada, J. Org. Chem. 56 (1991) 4490.
29. F. Angelelli, M. Aschi, F. Cacace, F. Pepi, G. de Petris, J. Phys. Chem. 99 (1995) 6551.