Structural vibrational analysis (FT-IR, FT-Raman), electronic studies based on solvents (UV–Vis, non-linear optics, frontier molecular orbitals, molecular electrostatic potential, natural bond orbital and Fukui evaluation) and Hirshfeld surface analysis on 4-chloroacetophenone

Abstract

The quantum mechanical DFT method is used to analyze spectral study for the title compound 4-chloroacetophenone (4CAPN) and the observations are compared with experimental results. The geometrical parameters bond lengths and bond angles are generated by DFT method with 6–311++G(d,p) basis set. Using solvents water, DMSO, ethanol and methanol, NLO properties are calculated, global descriptors are computed from HOMO-LUMO orbitals, the reactivity sites are analyzed from Molecular Electrostatic Potential (MEP) studies. From UV spectral analysis, UV–Vis spectra of 4CAPN are simulated and analyzed using the represented solvents. From Fukui function analysis, the electrophilic and nucleophilic spots are acknowledged. Using Multiwave function, the wave functional properties such as ELF, LOL and RDG are investigated in gas phase. Using Hirshfeld analysis, the molecular interactions are predicted.