Document Detail


Hardness potential derivatives and their relation to fukui indices.
MedLine Citation:
PMID:  23175426     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
A simple as well as easy to compute formalism of hardness potential (originally defined by Parr and Gazquez, J. Phys. Chem., 1993, 97, 3939) is presented. Use of hardness potential formally resolves the N-dependence problem of local hardness. However, the hardness potential cannot describe the intra as well as intermolecular reactivity sequence satisfactorily of some chemical systems. The corresponding electrophilic [Δ(+) h(k)] and nucleophilic [Δ(-) h(k)] variants of the hardness potential are also developed, which measure the reactivity toward a nucleophilic (i.e., Nu(-) ) and an electrophilic (i.e., El(+) ) reagent, respectively. Interestingly, these two variants of the hardness potential lead to the right and left derivatives of Fukui potential. The proposed reactivity descriptors correctly predict the expected reactivity trends in the chosen systems. It has also been illustrated that the values of the variants of hardness potential (or Fukui potential) at the atomic nucleus have the ability to explain the intramolecular reactivity of biologically active indole derivatives. The future scope of applications as well as limitations of the proposed descriptors is also highlighted. © 2012 Wiley Periodicals, Inc.
Authors:
Soumen Saha; Rituparna Bhattacharjee; Ram Kinkar Roy
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-23
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Wiley Periodicals, Inc.
Affiliation:
Department of Chemistry, Birla Institute of Technology and Science, Pilani 333031, Rajasthan, India.
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