Molecular geometry, spectroscopic and NLO studies of 1-(chloromethyl)-4-fluorobenzene – A DFT study

Abstract

The vibrational spectra of 1-(chloromethyl)-4-fluorobenzene have been studied in the 4000 - 400 cm -1 and 3500 - 50 cm -1 range, by FTIR and FT-Raman, respectively. In this work, structural analysis and vibrational frequencies are performed utilizing the GAUSSIAN 09W program with DFT/B3LYP strategy with basis set 6-311++G (d, p). Least differences are noted between the measured and scaled wavenumbers. The molecular vibrational assignments are confirmed by the PED (potential energy distribution) percentage. Frontier molecular orbital, natural bond orbital and Mullikan charge examinations are employed to explain the reason for intra and intermolecular charge exchange of the molecule. Reactive sites and chemical shifts are investigated by molecular electrostatic potential map and nuclear magnetic resonance analysis. Besides, the polarizability, the first hyperpolarizability, and total dipole moment of the molecule have been computed for describing its NLO activity.