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

被引:69
作者
Chandrakumar, K. R. S. [1 ]
Pal, Sourav [1 ]
机构
[1] Natl Chem Lab, Theoret Chem Grp, Div Phys Chem, Pune 411008, Maharashtra, India
关键词
Fukui Function; Hard-Soft Acid-Base principle; Reactivity Descriptors; Density Functional Theory;
D O I
10.3390/i3040324
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
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.
引用
收藏
页码:324 / 337
页数:14
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