Solvation impact on the geometry and electrical properties of Flufenoxuron: A topological and spectral insight by DFT approach

Abstract

The present study pursues a quantum computational audit on the structural, electronic traits, vibrational (FT-IR, FT-Raman), topological aspects and bioactivity analysis of Flufenoxuron, a benzoyl urea derivative deploying Density Functional Theory (DFT). In vacuum, solvent modes, the molecular characteristics of the title compound were gauged. Electronegative alternatives in the aromatic rings considerably permute the geometry. According to Natural Bond Orbital (NBO) study, notable hydrogen bonding that significantly stabilises the system results from electron transfer from the host to the guest. Vibration mode allocations were performed based on PED (Potential Energy Distribution) using normal coordinate analysis which substantiates N-H⋯O hydrogen bonding. The reactivity of the compound is significantly appraised by the Solvent effect as evinced from the frontier molecular orbital analysis (FMO) through an elevated electrophilicity index descriptor value. Molecular Electrostatic Potential (MEP) highlights the electrophilic nature of the electronegative atoms in the molecule. The docking analysis identified the chemical's predominant binding site with the receptor target and predicted its inhibitory activity against the Pseudomonas aeruginosa bacterial strain that has a leading binding affinity.