Abstract
AbstractActive site of a complex molecule and mechanism of chemical reaction has been studied with the help of atomic softness values derived from calculation based on Density functional theory. The quantum mechanical equation of Klopman has been solved with the help of AM1 calculation by using Win MOPAC7.21 software. On the basis of chemical potential equalization principle, and Koopmans theorem for frontier orbitals a formalism has been developed for the calculation of electron affinity of an atom in a molecule EA. The reliability of the EA values have been tested with electron density (obtained from AM1 calculation) and Fukui function values taken from literature.
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