A Probing Into The Application Of Density Functional Theory And Reactivity Indices In Organic Chemical Reactivity

Abstract

The advent of DFT has significantly aided the conceptual characterization of charge dispersion and associated characteristics, like chemical reactivity characteristics of chemical compounds. Although most ideas came from density functional theory, they were mainly utilised in semi-empirical Molecular Orbital techniques, Hartree-Fock, or post Hartree-Fock approaches until recently. Nevertheless, in the past decade, density functional theory has allowed conceptual chemistry to correctly forecast groups and molecules' structures and energies. As a result, new reactivity characteristics derived straight from density functional theory computations should now get greater consideration. Chemical responsiveness is investigated in density functional theory using a functional Taylor expansion of power that provides different chemically significant energy counterparts. This study highlights their major characteristics and analyses the limits of several of the current reactivity characterisation indices. It also emphasises the application DFT and reactivity indices in organic chemical reactivity.