Chamorro, Eduardo ; Chattaraj, Pratim K. ; Fuentealba, Patricio (2003) Variation of the electrophilicity index along the reaction path Journal of Physical Chemistry A, 107 (36). pp. 7068-7072. ISSN 1089-5639
Full text not available from this repository.
Official URL: http://pubs.acs.org/doi/abs/10.1021/jp035435y
Related URL: http://dx.doi.org/10.1021/jp035435y
Abstract
Some exact conditions for the extremals of the electrophilicity index, ω = μ2/2η (Parr, R. G.; von Szentply, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922), along an arbitrary reaction coordinate, have been carefully examined. Implications within the widely used finite difference approximation for the density-functional based reactivity descriptors, their relationship with the maximum hardness principle, and the reliability of the general relationships have been tested in the framework of computational evidence for some simple systems of chemical interest.
Item Type: | Article |
---|---|
Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 6203 |
Deposited On: | 19 Oct 2010 11:50 |
Last Modified: | 11 May 2012 11:11 |
Repository Staff Only: item control page