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In-Depth Information
9. C. Morell, A. Grand, A. Toro-Labbé, h eoretical support for using the
Δf(r) descriptor,
Chemical Physics Letters
, Vol. 425, No. 4-6, pp. 342-346,
2006.
10. R. Pearson, h e principle of maximum hardness,
Accounts of Chemical
Research
, Vol. 26, pp. 250-255, 1993.
11. R. Pearson, Hard and sot acids and bases,
Journal of the American Chemical
Society
, Vol. 85, pp. 3533-3539, 1963.
12. R. Pearson, Recent advances in the concept of hard and sot acids and bases,
Journal of Chemical Education, Vol. 64, p. 561, 1987.
13. J. Gázquez, h e hard and sot acids and bases principle,
Journal of Physical
Chemistry A
, Vol. 101, pp. 4657-59, 1997.
14. P. Ayers, R. Parr, R. Pearson, Elucidating the hard/sot acid/base principle: A
perspective based on half-reactions,
Journal of Chemical Physics
, Vol. 124, p.
194107, 2006.
15. C. Cárdenas, N. Rabi, P. Ayers, C. Morell, P. Jaramillo, P. Fuentealba,
Chemical reactivity descriptors for ambiphilic reagents: Dual descriptor,
local hypersot ness, and electrostatic potential,
Journal of Physical Chemistry
A
, Vol. 113, p. 8660, 2009.
16. H. Chermette, Density Functional h eory: A powerful tool for theoretical
studies in coordination chemistry,
Coordination Chemistry Reviews
, Vols.
178-180, pp. 699-701, 1998.
17. H. Chermette, Chemical reactivity indexes in density functional theory,
Journal of Computational Chemistry
, Vol. 20, pp. 129-154, 1999.
18. P. Geerlings, F. De Prot , W. Langenaeker, Conceptual density functional
theory,
Chemical Reviews
, Vol. 103, pp. 1793-1873, 2003.
19. Y. Zevatskii, D. Samoilov, Some modern methods for estimation of reactivity
of organic compounds,
Russian Journal of Organic Chemistry
, Vol. 43, pp.
483-500, 2007.
20. P. Ayers, h e dependence on and continuinity of the energy and other
molecular properties with respect to the number of electrons,
Journal of
Mathematical Chemistry
, Vol. 43, No. 1, pp. 285-503, 2008.
21. R. Parr, W. Yang, Density functional approach to the frontier-electron theory
of chemical reactivity,
Journal of the American Chemical Society
, Vol. 106, pp.
4049-4050, 1984.
22. W. Yang, R.G. Parr, R. Pucci, Electron density, Kohn-Sham frontier orbit-
als, and Fukui functions,
h e Journal of Chemical Physics
, Vol. 81, No. 6, pp.
2862-2863, 1984.
23. P. Fuentealba, P. Pérez, R. Contreras, On the condensed Fukui function,
Journal of Chemical Physics
, Vol. 113, p. 2544, 2000.
24. F. Bulat, E. Chamorro, P. Fuentealba, A. Toro-Labbé, Condensation of fron-
tier molecular orbital Fukui functions,
Journal of Physical Chemistry A
, Vol.
108, pp. 342-349, 2004.
25. A. Toro-Labbé, ed.,
h eoretical Aspects of Chemical Reactivity, Vol. 19
,
Elsevier Science, Amsterdam, 2007.