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A Multiphilic Descriptor for Chemical Reactivity and Selectivity | | J. Padmanabhan
; R. Parthasarathi
; M. Elango
; V. Subramanian
; B. S. Krishnamoorthy
; S. Gutierrez-Oliva
; A. Toro-Labbe
; D. R. Roy
; P. K. Chattaraj
; | | Date: |
3 Apr 2007 | | Subject: | physics.chem-ph (Chemical Physics) | | Abstract: | In line with the local philicity concept proposed by Chattaraj et al.
(Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and
a dual descriptor derived by Toro-Labbe and coworkers (Morell, C.; Grand, A.;
Toro-Labbe, A. J. Phys. Chem. A. 2005, 109, 205), we propose a multiphilic
descriptor. It is defined as the difference between nucleophilic (Wk+) and
electrophilic (Wk-) condensed philicity functions. This descriptor is capable
of simultaneously explaining the nucleophilicity and electrophilicity of the
given atomic sites in the molecule. Variation of these quantities along the
path of a soft reaction is also analyzed. Predictive ability of this descriptor
has been successfully tested on the selected systems and reactions.
Corresponding force profiles are also analyzed in some representative cases.
Also, to study the intra- and intermolecular reactivities another related
descriptor namely, the nucleophilicity excess (DelW-+) for a nucleophile, over
the electrophilicity in it has been defined and tested on all-metal aromatic
compounds. | | Source: | arXiv, arxiv.0704.0334 | | Services: | Forum | Review | PDF | Favorites | |
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