Regional matching of atomic softnesses in chemical reactions: A two-reactant charge sensitivity study

Journal of Physical Chemistry A

Volumn 102, Issue 49, 1998, Pages 10182-10188

  Chandra, A K ^a   Michalak, A ^b   Nguyen, M T ^a   Nalewajski, R F ^b  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000660604     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983122a     Document Type: Article

References (40)

1. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136B, 864. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140A, 1133.
2. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136B, 864. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140A, 1133.
3. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; see also references therein.
4. Nalewajski, R. F., Ed. Topics in Current Chemistry; Springer-Verlag: Heidelberg, Germany, 1996; Vol. 183.
5. Nalewajski, R. F.; Korchowiec, J. Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity: World-Scientific: Singapore, 1997; see also references therein. Nalewajski, R. F.; Korchowiec, J.; Michalak, A. In Topics in Current Chemistry; Nalewajski, R. F., Ed.; Springer-Verlag: Heidelberg, Germany, 1996; Vol. 183, p 25 and references therein. Nalewajski, R. F. Trans. Faraday Soc. (PCCP): Chemical Reaction Theory, in press.
6. Nalewajski, R. F.; Korchowiec, J. Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity: World-Scientific: Singapore, 1997; see also references therein. Nalewajski, R. F.; Korchowiec, J.; Michalak, A. In Topics in Current Chemistry; Nalewajski, R. F., Ed.; Springer-Verlag: Heidelberg, Germany, 1996; Vol. 183, p 25 and references therein. Nalewajski, R. F. Trans. Faraday Soc. (PCCP): Chemical Reaction Theory, in press.
7. Nalewajski, R. F.; Korchowiec, J. Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity: World-Scientific: Singapore, 1997; see also references therein. Nalewajski, R. F.; Korchowiec, J.; Michalak, A. In Topics in Current Chemistry; Nalewajski, R. F., Ed.; Springer-Verlag: Heidelberg, Germany, 1996; Vol. 183, p 25 and references therein. Nalewajski, R. F. Trans. Faraday Soc. (PCCP): Chemical Reaction Theory, in press.
8. Cohen, M. H. In Topics in Current Chemistry: Nalewajski, R. F., Ed.; Springer-Verlag: Heidelberg, Germany, 1996; Vol. 183, p 143.
9. Sanderson, R. T. J. Am. Chem. Soc. 1952, 74, 272: Chemical Bonding and Bond Energy: Academic Press: New York, 1976.
10. Sanderson, R. T. J. Am. Chem. Soc. 1952, 74, 272: Chemical Bonding and Bond Energy: Academic Press: New York, 1976.
11. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E J. Chem. Phys. 1978, 68, 901.
12. Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049. Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723.
13. Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049. Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723.
14. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533: Science 1966, 151, 172. Pearson, R. G., Ed. Hard and Soft Acids and Bases; Dowden, Hatchinson, and Ross: Stroudsburg, PA, 1973.
15. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533: Science 1966, 151, 172. Pearson, R. G., Ed. Hard and Soft Acids and Bases; Dowden, Hatchinson, and Ross: Stroudsburg, PA, 1973.
16. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533: Science 1966, 151, 172. Pearson, R. G., Ed. Hard and Soft Acids and Bases; Dowden, Hatchinson, and Ross: Stroudsburg, PA, 1973.
17. Parr, R. G.; Pearson. R. G. J. Am. Chem. Soc. 1983, 105, 7512. Pearson, R. G. J. Chem. Educ. 1987, 64, 561. Nalewajski, R. F. J. Am. Chem. Soc. 1984, 106, 944.
18. Parr, R. G.; Pearson. R. G. J. Am. Chem. Soc. 1983, 105, 7512. Pearson, R. G. J. Chem. Educ. 1987, 64, 561. Nalewajski, R. F. J. Am. Chem. Soc. 1984, 106, 944.
19. Parr, R. G.; Pearson. R. G. J. Am. Chem. Soc. 1983, 105, 7512. Pearson, R. G. J. Chem. Educ. 1987, 64, 561. Nalewajski, R. F. J. Am. Chem. Soc. 1984, 106, 944.
20. Nalewajski, R. F.; Korchowiec, J. J. Mol. Catal. 1996, 112, 167. Nalewajski, R. F.; Michalak, A. J. Phys. Chem. 1996, 100, 20076; J. Phys. Chem. A 1998, 102, 636.
21. Nalewajski, R. F.; Korchowiec, J. J. Mol. Catal. 1996, 112, 167. Nalewajski, R. F.; Michalak, A. J. Phys. Chem. 1996, 100, 20076; J. Phys. Chem. A 1998, 102, 636.
22. Nalewajski, R. F.; Korchowiec, J. J. Mol. Catal. 1996, 112, 167. Nalewajski, R. F.; Michalak, A. J. Phys. Chem. 1996, 100, 20076; J. Phys. Chem. A 1998, 102, 636.
23. Nalewajski, R. F. In Developments in the Theory of Chemical Reactivity and Heterogeneous Catalysis, 1997, Proceedings of the International Workshop "The Activated Complex in Heterogeneous Catalysis", Leuven, May 30-31, 1996; Mortier, W. J., Schoonheydt, R., Eds.; Research Signpost, Trivandrum, 1998; p 135.
24. Chandra, A. K.; Nguyen, M. T. J. Comput. Chem. 1998, 19, 195.
25. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Clarendon Press: Oxford, U.K., 1990; see also references therein.
26. Pariser, R. J. Chem. Phys. 1953, 21, 568.
27. Ohno, K. Adv. Quantum Chem. 1967, 3, 239; Theor. Chim. Acta 1968, 10, 111.
28. Ohno, K. Adv. Quantum Chem. 1967, 3, 239; Theor. Chim. Acta 1968, 10, 111.
29. Nalewajski, R. F.; Korchowiec, J.; Zhou, Z. Int. J. Quantum Chem. Symp. 1988, 22, 349.
30. Nalewajski, R. F. Int. J. Quantum Chem. 1994, 49, 675.
31. Nyulaszi, L.; Vamai, P.; Eisfeld, W.; Regitz, M. J. Comput. Chem. 1997, 18, 609.
32. Regitz, M. Chem. Rev. 1990, 90, 191.
33. Leroy, G.; Sana, M.; Burke, L. A.; Nguyen, M. T. In Quantum Theory of Chemical Reactions: Daudel, R., Pullman, A., Salem, L., Veillard, A., Eds.; D. Reidel: 1979; Vol. I, p 91, Sana, M.; Leroy, G.; Dive, G.; Nguyen, M. T., J. Mol. Struct. (Theochem) 1982, 89, 147.
34. Leroy, G.; Sana, M.; Burke, L. A.; Nguyen, M. T. In Quantum Theory of Chemical Reactions: Daudel, R., Pullman, A., Salem, L., Veillard, A., Eds.; D. Reidel: 1979; Vol. I, p 91, Sana, M.; Leroy, G.; Dive, G.; Nguyen, M. T., J. Mol. Struct. (Theochem) 1982, 89, 147.
35. Flemming, I. Frontier Orbitals and Organic Chemical Reactions; Wiley: New York, 1976.
36. Houk, K. N.; Sims, J.; Watts, C. R.; Luskus, L. J. J. Am. Chem. Soc. 1973, 95, 7301.
37. Chandra, A. K.; Nguyen, M. T. J. Phys. Chem. A 1998, 102, in press.
38. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W. Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Patterson, G. A.; Montgomery, J. A.; Raghavacari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, J. B. Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. W.; Chen, W.; Wong, M. W.; Andres, L. J.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; DeFrees, J.; Stewart, J. P.; Head-Gordon, M.; Gonzales, C.; Pople, J. A. Gaussian 94, Revision D.3; Gaussian, Inc. Pittsburgh, PA, 1995.
39. Dewar, M. J. S., Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899.
40. The CSA software was developed by R. F. Nalewajski, J. Korchowiec, and A. Michalak, Department of Theoretical Chemistry, Jagiellonian University, Cracow, Poland.