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

Author： Chandrakumar K. R. S.   Pal Sourav  

Publisher： MDPI

E-ISSN： 1422-0067|3|4|324-337

ISSN： 1422-0067

Source： International Journal of Molecular Sciences, Vol.3, Iss.4, 2002-04, pp. : 324-337

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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.

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