Quantum mechanical computation, spectroscopic exploration and molecular docking analysis of 2-Bromo-4-fluoroacetanilide

Abstract

The optimized structural parameters and vibrational frequencies of the elemental modes of 2-Bromo-4-fluoroacetanilide are obtained using density functional theory (DFT) technique within the B3LYP approximation and 6–311++G (d, p) basis set. The elaborated vibrational assignments of the ascertained FT-IR and FT-Raman bands were projected on the premise of P.E distribution (PED). Most of the modes have wavenumbers are within the expected range. The primary static hyperpolarizability, MEP and therefore the contour map of the molecule were mapped as a primarily for predicting sites and relative reactivity towards electrophilic and nucleophilic attack. The steadiness of the molecule arising from the hyper conjugative interaction and charge delocalization were scrutinized with NBO. HOMO-LUMO energy calculations have exposed the charge transfer within the molecule. Absorption wavelengths and their assignments in UV–vis region were forecasted by based on time-dependent density functional theory (TD-DFT) calculations. The temperature dependence of thermodynamic properties were analyzed. Associate with a symptomatic antidiabetic activity of the title compound were confirmed from the molecular docking.