Perspectives on the Density Functional Theory of Chemical Reactivity
DOI:
https://doi.org/10.29356/jmcs.v52i1.1040Keywords:
Density functional theory, electronegativity, chemical potential, hardness, Fukui function, dual descriptorAbstract
A brief perspective of the development of the density functional theory of chemical reactivity since the identification of the chemical potential with the electronegativity in 1978 is presented. The reactivity concepts are examined together with the chemical principles associated with them. Then, the interaction energy between a nucleophile and an electrophile is analyzed in order to illustrate the relevance of these concepts to characterize global reactivity and site selectivity trends.
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References
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2. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory; Springer: Berlin, 1990.
3. Perdew, J. P.; Kurth, S. In A Primer in Density Functional Theory, Fiolhais, C.; Nogueira, F.; Marques, M. A. L. Eds.; Springer: Berlin, 2003; p. 1.
4. Koch, W.; Holthausen, M. C. A Chemist’s Guide to Density Functional Theory; Wiley-VCH: New York, 2000.
5. Pearson, R. G. Chemical Hardness: Applications from Molecules to Solids; Wiley-VCH: Oxford, 1997.
6. Chermette, H. J. Comput. Chem. 1999, 20, 129-154.
7. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793-1873.
8. Chattaraj, P. K.; Sarkar, U.; Roy, D. R. Chem. Rev. 2006, 106, 2065-2091.
9. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 68, 3801-3807.
10. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512-7516.
11. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L. Phys. Rev. Lett. 1982, 49, 1691-1694.
12. Yang, W. T.; Zhang, Y. K.; Ayers, P. W. Phys. Rev. Lett. 2000, 84, 5172-5175.
13. Ayers, P. W. J. Math. Chem. 2008, 43, 285-303.
14. Mulliken, R. S. J. Chem. Phys. 1934, 2, 782-793.
15. Ayers, P. W.; Parr, R. G. J. Am. Chem. Soc. 2000, 122, 2010-2018.
16. Pauling, L. J. Am. Chem. Soc. 1932, 54, 3570-3582.
17. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533-3539.
18. Perdew, J. P.; Levy, M. Phys. Rev. Lett. 1983, 51, 1884-1887.
19. Perdew, J. P.; Levy, M. Phys. Rev. B 1997, 56, 16021-16028.
20. Parr, R. G.; Von Szentpaly, L.; Liu, S. B. J. Am. Chem. Soc. 1999, 121, 1922-1924.
21. Gázquez, J. L.; Cedillo, A.; Vela, A. J. Phys. Chem. A 2007, 111, 1966-1970.
22. Parr, R. G.; Yang, W. T. J. Am. Chem. Soc. 1984, 106, 4049-4050.
23. Morell, C.; Grand, A.; Toro-Labbe, A. J. Phys. Chem. A 2005, 109, 205-212.
24. Morell, C.; Grand, A.; Toro-Labbe, A. Chem. Phys. Lett. 2006, 425, 342-346.
25. Chattaraj, P. K.; Cedillo, A.; Parr, R. G. J. Chem. Phys. 1995, 103, 7645-7646.
26. Yang, W.; Parr, R. G.; Pucci, R. J. Chem. Phys. 1984, 81, 2862-2863.
27. Sanderson, R. T. Science 1951, 114, 670-672.
28. Sanderson, R. T. Chemical Bonds and Bond Energy; Academic Press: New York, 1971.
29. Chattaraj, P. K.; Lee, H.; Parr, R. G. J. Am. Chem. Soc. 1991, 113,1855-1856.
30. Gázquez, J. L. In Chemical Hardness, Sen, K. D.; Mingos, D. M. P. Eds.; Springer-Verlag: Berlin, 1993; pp 27-43.
31. Gázquez, J. L. J. Phys. Chem. A 1997, 101, 4657-4659.
32. Ayers, P. W. J. Chem. Phys. 2005, 122, 141102.
33. Chattaraj, P. K.; Ayers, P. W. J. Chem. Phys. 2005, 123, 086101.
34. Ayers, P. W.; Parr, R. G.; Pearson, R. G. J. Chem. Phys. 2006, 124, 194107.
35. Ayers, P. W. Faraday Discuss. 2007, 135, 161-190.
36. Chattaraj, P. K.; Ayers, P. W.; Melin, J. Phys. Chem. Chem. Phys. 2007, 9, 3853-3856.
37. Pearson, R. G. J. Chem. Educ. 1987, 64, 561-567.
38. Parr, R. G.; Chattaraj, P. K. J. Am. Chem. Soc. 1991, 113, 1854-1855.
39. Gázquez, J. L.; Martínez, A.; Méndez, F. J. Phys. Chem. 1993, 97, 4059-4063.
40. Gázquez, J. L. J. Phys. Chem. A 1997, 101, 9464-9469.
41. Gázquez, J. L.; Méndez, F. J. Phys. Chem. 1994, 98, 4591-4593.
42. Méndez, F.; Gázquez, J. L. Proceedings of the Indian Academy of
Sciences-Chemical Sciences 1994, 106, 183-193.
43. Méndez, F.; Gázquez, J. L. J. Am. Chem. Soc. 1994, 116, 9298-9301.
44. Yang, W. T.; Parr, R. G. Proc. Natl. Acad. Sci. U. S. A. 1985, 82, 6723-6726.
45. Ayers, P. W.; Anderson, J. S. M.; Bartolotti, L. J. Int. J. Quantum Chem. 2005, 101, 520-534.
46. Anderson, J. S. M.; Ayers, P. W. Phys. Chem. Chem. Phys. 2007, 9, 2371-2378.
47. Berkowitz, M. J. Am. Chem. Soc. 1987, 109, 4823-4825.
48. Ayers, P. W.; Morell, C.; De Proft, F.; Geerlings, P. Chem. Eur. J. 2007, 13, 8240-8247.
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2019-07-29
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