Molecular Structure and Vibrational Spectra of Alpha-Benzoinoxime by Density Functional Method

Dereli O., ERDOĞDU Y. , Gulluoglu M. T. , Sundaraganesan N., Turkkan E., Sayin U., ...More

OPTICS AND SPECTROSCOPY, vol.116, no.2, pp.187-195, 2014 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 116 Issue: 2
  • Publication Date: 2014
  • Doi Number: 10.1134/s0030400x14020052
  • Title of Journal : OPTICS AND SPECTROSCOPY
  • Page Numbers: pp.187-195


In the present study, an exhaustive conformational search of the Alpha-benzoinoxime has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm(-1). The FT-Raman spectrum was also recorded in the region 3500-50 cm(-1). Vibrational frequences of the title compound were calculated by B3LYP method using 6-311++G(d, p) basis set. The calculated vibrational frequences were analysed and compared with experimental results.