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

Received: 12 January 2002; Accepted: 13 February 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
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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.

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.

Chicago/Turabian Style

Chandrakumar, K. R.S.; Pal, Sourav. 2002. "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. 3, no. 4: 324-337.

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