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

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Venkatesh G., Govindaraju M., Kamal C., Vennila P., Kaya S.

RSC ADVANCES, vol.7, no.3, pp.1401-1412, 2017 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 7 Issue: 3
  • Publication Date: 2017
  • Doi Number: 10.1039/c6ra25535c
  • Title of Journal : RSC ADVANCES
  • Page Numbers: pp.1401-1412


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 (mu) and the first order hyperpolarizability (beta) of DCPX have been investigated. The non-linear optical (NLO) behavior of DCPX has been identified from the results of hyperpolarizability values.