Conceptual density functional theory based electronic structure principles

In this review article, we intend to highlight the basic electronic structure principles and various reactivity descriptors as defined within the premise of conceptual density functional theory (CDFT). Over the past several decades, CDFT has proven its worth in providing valuable insights into various static as well as time-dependent physicochemical problems. Herein, having briefly outlined the basics of CDFT, we describe various situations where CDFT based reactivity theory could be employed in order to gain insights into the underlying mechanism of several chemical processes.

Automated summary

This review article highlights the basic electronic structure principles and various reactivity descriptors within the premise of conceptual density functional theory (CDFT). CDFT has proven valuable in providing insights into both static and time-dependent physicochemical problems over the past few decades. The article outlines the basics of CDFT and describes how CDFT-based reactivity theory can be employed to gain insights into the underlying mechanism of several chemical processes.