DFT, FT-Raman and FT-IR investigations of 5-o-tolyl-2-pentene


Parlak C. , BİLGE M. , Kalayci T., Bardakci B.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.79, ss.1077-1083, 2011 (SCI İndekslerine Giren Dergi)

  • Cilt numarası: 79 Konu: 5
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.saa.2011.04.022
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayısı: ss.1077-1083

Özet

FT-IR and Raman spectra of 5-o-tolyl-2-pentene (OTP) have been experimentally reported in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of cis and trans isomers of OTP (C(12)H(16)) have been theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31G(d) and 6-31++G(d,p) basis sets. Furthermore, reliable vibrational assignments have made on the basis of potential energy distribution (PED) calculated. Comparison between the experimental and theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting vibrational wavenumbers and trans isomer is supposed to be the most stable form of OTP molecule. (C) 2011 Elsevier B.V. All rights reserved.