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Article

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

Theoretical Chemistry Group, Physical Chemistry Division, National Chemical Laboratory, Pune - 411 008, India
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Int. J. Mol. Sci. 2002, 3(4), 324-337; https://0-doi-org.brum.beds.ac.uk/10.3390/i3040324
Received: 12 January 2002 / Accepted: 13 February 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
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. View Full-Text
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
MDPI and ACS Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040324

AMA Style

Chandrakumar KRS, Pal S. The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study. International Journal of Molecular Sciences. 2002; 3(4):324-337. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040324

Chicago/Turabian Style

Chandrakumar, K. R.S., and Sourav Pal. 2002. "The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study" International Journal of Molecular Sciences 3, no. 4: 324-337. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040324

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