Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

Abstract

The vibrational spectra including FT-IR and FT-Raman for 2,5-dichloro-p-xylene (DCPX) have been recorded. All the energies, the geometry of the compound and vibrational frequencies of (DCPX) have been calculated using density functional theory (DFT/B3LYP) method coupled with 6-31G* and 6-311+G** functionals. The occurrence of charge transfer was known from the HOMO–LUMO energy gap of DCPX. In order to find out the electronic excitation energies, oscillator strength and nature of the respective excited states, the closed-shell singlet calculation method has been utilized for DCPX. The values of the total dipole moment (µ) and the first order hyperpolarizability (β) of DCPX have been investigated. The non-linear optical (NLO) behavior of DCPX has been identified from the results of hyperpolarizability values.