Application of Reactivity Indices Within Density Functional Theory to Rationale Chemical Interactions

Abstract

Chemistry is the science based on that all process involving bond making and bond breaking. Chemical interactions will determine the activity of the interacting species. If this reaction process can be mimicked by a handy and simple theory to test the validity this can be revolutionary. Reactivity index is that theory which was developed at the right time to rationalize chemical bonding. Density functional theory (DFT) has given precision to chemical concepts such as electronegativity, hardness, and softness and has embedded them in a perturbation approach to chemical reactivity. Since the majority of the reactions can be analyzed through the electrophilicity/nucleophilicity of various species involved, a proper understanding of these properties becomes essential. The hard soft acid-base (HSAB) principles classify the interaction between acids and bases in terms of global softness. In last few years the reactivity index methodology is well established and had found its application in a wide variety of systems. This study is to revisit the definition of reactivity index using DFT, within the domain of HSAB principle and then to discuss its application to rationale chemical interactions; in combination with intra-and intermolecular reactivity in materials.

Current advances in computer-aided design of electrochemical sensors: An analytical review

“…The (Sholl and Steckel, 2009). DFT has many applications in the field of molecular simulations as the determination of the solvation energy of molecules in differ-ent solvents, investigating the spectral characteristics of molecules, optimizing structures of coordi-nate compounds, and predicting the reactivity of various molecules in vacuum and solution (Platas-Iglesias et al, 2011;Chatterjee, 2012;Van Mourik, Bühl and Gaigeot, 2014).…”