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., ...Daha Fazla

OPTICS AND SPECTROSCOPY, cilt.116, sa.2, ss.187-195, 2014 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 116 Konu: 2
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1134/s0030400x14020052
  • Dergi Adı: OPTICS AND SPECTROSCOPY
  • Sayfa Sayıları: ss.187-195

Özet

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.