Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate

Cinar M., Karabacak M., Chand S., Shukla V. K., Sinha L., Prasad O., ...Daha Fazla

Journal of Molecular Structure, cilt.1087, ss.113-120, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1087
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.molstruc.2014.12.079
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.113-120
  • Anahtar Kelimeler: 2,4-xylyl isothiocyanate, FT-IR and FT-Raman, HOMO-LUMO, DFT, NLO and NBO analysis
  • Manisa Celal Bayar Üniversitesi Adresli: Evet

Özet

This study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C9H9NS) compound via experimental and computational methods. To accomplish this, density functional theory (DFT), with the B3LYP functional was used to determine ground state conformation, vibrational wavenumbers and also isotropic chemical shifts of the title molecule. Experimentally, vibrational features of the compound were evaluated by FT-IR and FT-Raman spectroscopic analysis in the solid phase. On the basis of these studies, the conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate were interpreted. The fundamental vibrational wavenumbers as well as their intensities were computed, and a good correlation between experimental and scaled calculated wavenumbers was observed. The polarizability, first hyperpolarizability and dipole moment values of 2,4-xylyl isothiocyanate were calculated at the same level of theory and basis set. The results show that 2,4-xylyl isothiocyanate molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis.