Fukui Functions, RDG, ELF, And LOL Analysis Of 2-Chloro-4,6-Diphenyl-1,3,5 Triazine Using DFT

Abstract

In the present work, various computational tools have been used for the analysis of 2-Chloro-4,6-diphenyl-1,3,5 triazine (CDP-1,3,5T) with the help of density functional theory (DFT) using the B3LYP method at 6-311++G(d,p) and cc-pVDZ basis sets. The study of non-covalent interactions helped in analyzing reduced density gradient. The chemical reactivity and selectivity for a local reactivity site have been analyzed using Fukui functions. The topological characteristics such as the Localized Orbital Locator and the Electron Localisation Function of CDP-1,3,5T are studied using Multiwfn software.