Molecular Geometry, Homo-Lumo Analysis and Mulliken Charge Distribution of 2,6-Dichloro-4-Fluoro Phenol Using DFT and HF Method

Abstract

  Phenolic compounds are used in human diet, commonly present in plants. Foremost polyphenolic compounds found in plants are flavanols, flavonoids, flavonones, iso-flavones, phenolic acids, flavonoids, chalcones, lignans etc. These compounds possess antimicrobial, antiviral and anti-inflammatory properties along with high antioxidative activity. The antioxidative activity of phenolic compounds depends on their structure. The polyphenols are very useful for the treatment of inflammation, cancer, anti-ageing purposes in cosmetic formulations, and nutraceutical applications. This article focused on substituted phenol, taking into concern their potential health benefits. The recent rise in machine-learning methods has engendered many advances in the molecular sciences. Using desired level of electronic structure theory from density functional theory, we can calculate the properties (electronic structure, force field, energy) of atomistic systems. The full electron density carries with it a considerable computational cost. While the DFT calculation loses accuracy when the molecule is either extended or compressed, Δ-DFT corrects these errors. Here, molecular point group symmetries are used to obtain chemical accuracy. The optimal 2,6-dichloro-4-fluoro phenol molecular geometry was derived using the 6-311+G (d, p) basis set and DFT/B3LYP (density functional theory) and Hartree-Fock (HF) techniques. A detailed interpretation of Homo-Lumo analysis of 2,6-dichloro-4-fluoro phenol is also listed. Using the 6-311+G (d, p) basis set and the Hartree-Fock (HF) method, the Mulliken charge distribution of this molecule has also been computed.