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Int. J. Mol. Sci. 2002, 3(4), 324-337; doi:10.3390/i3040324
Article

The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study

 and *
Theoretical Chemistry Group, Physical Chemistry Division, National Chemical Laboratory, Pune - 411 008, India
* Author to whom correspondence should be addressed.
Received: 12 January 2002 / Accepted: 13 February 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
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Abstract

In this present paper, we have made an attempt to explain the theoretical basis for the empirical hardness/softness concepts to address the reactivity of molecular complexes in a semi-quantitative way within the framework of density functional theory. A model based on local hard-soft-acid-base principle has been proposed. The results obtained using some prototype charge transfer complexes, Lewis acid-base complexes and hydrogen-bonded complexes as examples, are in good agreement with the standard ab initio values. Although the model contains ad hoc parameters, it may form the basis of semi-quantitative description of inter-molecular interactions using hardness/softness parameters. The limitation, weakness and other critical issues of the present model are also discussed.
Keywords: Fukui Function; Hard-Soft Acid-Base principle; Reactivity Descriptors; Density Functional Theory Fukui Function; Hard-Soft Acid-Base principle; Reactivity Descriptors; Density Functional Theory
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Chandrakumar, K.R.S.; Pal, S. The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study. Int. J. Mol. Sci. 2002, 3, 324-337.

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