Is the Fukui Function a Right Descriptor of Hard-Hard Interactions?

Journal of Physical Chemistry A

Volumn 108, Issue 13, 2004, Pages 2487-2491

  Melin, Junia ^a   Aparicio, Felipe ^a   Subramanian, Venkatesan ^b   Galván, Marcelo ^a   Chattaraj, Pratim K ^a,c  

^a UNIVERSIDAD AUTÓNOMA METROPOLITANA   (Mexico)

^b CENTRAL LEATHER RESEARCH INSTITUTE   (India)

^c INDIAN INSTITUTE OF TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; AMINO ACIDS; APPROXIMATION THEORY; COMPUTATIONAL GEOMETRY; CURVE FITTING; DERIVATIVES; FINITE DIFFERENCE METHOD; FUNCTIONS; MOLECULAR DYNAMICS; OPTIMIZATION; PROTONS; REACTION KINETICS;

NATURAL POPULATION ANALYSIS; PROTONATION;

CATALYSIS;

EID: 1842713134     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037674r     Document Type: Article

References (31)

1. Fukui, K. Theory of Orientation and Stereoselection; Springer-Verlag: Berlin, 1973; p 134. Fukui, K. Science (Washington, DC) 1982, 218, 747.
2. Fukui, K. Theory of Orientation and Stereoselection; Springer-Verlag: Berlin, 1973; p 134. Fukui, K. Science (Washington, DC) 1982, 218, 747.
3. Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049. Pair, R. G.; Yang, W., Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
4. Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049. Pair, R. G.; Yang, W., Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
5. Mendez, F.; Gazquez, J. L. J. Am. Chem. Soc. 1994, 116, 9298.
6. Fuentealba, P.; Contreras, R. In Reviews of Modern Quantum Chemistry: A Celebration of the Contributions of Robert G. Parr; Sen, K. D., Ed.; World Scientific: Singapore, 2002; p 1013.
7. Chamorro, E.; Contreras, R.; Fuentealba. P. J. Chem. Phys. 2000, 113, 10861.
8. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
9. Ayers, P. W.; Levy, M. Theor. Chem. Acc. 2000, 103, 353 and references therein.
10. Perez, P.; Simon-Manso, Y.; Aizman, A.; Fuentealba, P.; Contreras, R. J. Am. Chem. Soc. 2000, 722, 4756.; Nguyen, L. T.; Le, T. N.; De Proft, F.; Chandra, A. K.; Langenaeker, W.; Nguyen, M. T.; Geerlings, P. J. Am. Chem. Soc. 1999, 121, 5992.; Pal, S.; Chandrakumar, K. R. S. J. Am. Chem. Soc. 2000, 122, 4145.
11. Perez, P.; Simon-Manso, Y.; Aizman, A.; Fuentealba, P.; Contreras, R. J. Am. Chem. Soc. 2000, 722, 4756.; Nguyen, L. T.; Le, T. N.; De Proft, F.; Chandra, A. K.; Langenaeker, W.; Nguyen, M. T.; Geerlings, P. J. Am. Chem. Soc. 1999, 121, 5992.; Pal, S.; Chandrakumar, K. R. S. J. Am. Chem. Soc. 2000, 122, 4145.
12. Perez, P.; Simon-Manso, Y.; Aizman, A.; Fuentealba, P.; Contreras, R. J. Am. Chem. Soc. 2000, 722, 4756.; Nguyen, L. T.; Le, T. N.; De Proft, F.; Chandra, A. K.; Langenaeker, W.; Nguyen, M. T.; Geerlings, P. J. Am. Chem. Soc. 1999, 121, 5992.; Pal, S.; Chandrakumar, K. R. S. J. Am. Chem. Soc. 2000, 122, 4145.
13. Li, Y.; Evans, J. N. S. J. Am. Chem. Soc. 1995, 117, 7756.
14. Klopman, G., Ed. Chemical Reactivity and Reaction Paths; Wiley: New York, 1974. Klopman, O. J. Am. Chem. Soc. 1968, 90, 223.
15. Klopman, G., Ed. Chemical Reactivity and Reaction Paths; Wiley: New York, 1974. Klopman, O. J. Am. Chem. Soc. 1968, 90, 223.
16. Chattaraj, P. K. J. Phys. Chem. A, 2001, 105, 511.
17. Angelli, F.; Aschi, M.; Cacace, F.; Pepi, F.; de Petris, G. J. Phys. Chem. 1995, 99, 6551.
18. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry; Wiley: New York, 1980; p 422.
19. Stryer, L. Biochemistry; W. H. Freeman and Co.: New York 1997; p 19.
20. Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129. Roy, R. K.; Pal, S.; Hirao, K. J. Chem. Phys. 1999, 110, 8236. De Proft, F.; Vivas-Reyes, R.; Peeters, A.; Van Alsenoy, C.; Geerlings, P. J. Comput. Chem. 2003, 24, 463, ibid. 2002, 23, 1198.
21. Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129. Roy, R. K.; Pal, S.; Hirao, K. J. Chem. Phys. 1999, 110, 8236. De Proft, F.; Vivas-Reyes, R.; Peeters, A.; Van Alsenoy, C.; Geerlings, P. J. Comput. Chem. 2003, 24, 463, ibid. 2002, 23, 1198.
22. Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129. Roy, R. K.; Pal, S.; Hirao, K. J. Chem. Phys. 1999, 110, 8236. De Proft, F.; Vivas-Reyes, R.; Peeters, A.; Van Alsenoy, C.; Geerlings, P. J. Comput. Chem. 2003, 24, 463, ibid. 2002, 23, 1198.
23. Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129. Roy, R. K.; Pal, S.; Hirao, K. J. Chem. Phys. 1999, 110, 8236. De Proft, F.; Vivas-Reyes, R.; Peeters, A.; Van Alsenoy, C.; Geerlings, P. J. Comput. Chem. 2003, 24, 463, ibid. 2002, 23, 1198.
24. Contreras, R.; Fuentealba, P.; Galván, M.; Férez, P. Chem. Phys. Lett. 1999, 304, 405.
25. Yang, W.; Mortier, W. J. J. Am. Chem. Scc. 1986, 108, 5708.
26. Gaussian98 Revision A.9, Frisch, M. J.; Trucks, G. W.; Schlegel; et al. Gaussian Inc.; Pittsburgh, PA, 1998.
27. 3, Accelrys. Inc.; San Diego, CA.
28. Davidson, E. R.; Chakravorty, S. A. Theor. Chim. Acta 1992, 83, 319. Ayers, P. W. J. Chem. Phys. 2000, 113, 10886. Ayers, P. W.; Morrison, R. C.; Roy, R. K. J. Chem. Phys. 2002, 116, 8731.
29. Davidson, E. R.; Chakravorty, S. A. Theor. Chim. Acta 1992, 83, 319. Ayers, P. W. J. Chem. Phys. 2000, 113, 10886. Ayers, P. W.; Morrison, R. C.; Roy, R. K. J. Chem. Phys. 2002, 116, 8731.
30. Davidson, E. R.; Chakravorty, S. A. Theor. Chim. Acta 1992, 83, 319. Ayers, P. W. J. Chem. Phys. 2000, 113, 10886. Ayers, P. W.; Morrison, R. C.; Roy, R. K. J. Chem. Phys. 2002, 116, 8731.
31. Fuentealba, P.; Pérez, P.; Contreras, R. J. Chem. Phys. 2000, 113, 2544.