Components of density functional reactivity theory-based stabilization energy: descriptors for thermodynamic and kinetic reactivity

Abstract

Density Functional Reactivity Theory (DFRT) based global (i.e., for the whole chemical system) descriptors are used to explain various types of chemical interactions in this chapter. Some formal developments as well as applications of DFRT based CDASE (Comprehensive Decomposition of Stabilization Energy) scheme e.g., (i) Full profiles of the kinetic and thermodynamic energy components of the DFRT based stabilization energy and the role of perturbation on external potential; (ii) Effect of solvent on stabilization energy; (iii) Correlation of equilibrium constant with stabilization energy; (iv) Validation of Hammett's Linear Free Energy Relationship (LFER) through DFRT are discussed in details to gain some insight in chemical reactivity.