Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach


Dereli O., ERDOĞDU Y. , Gulluoglu M. T.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1012, ss.105-112, 2012 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1012
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1016/j.molstruc.2011.12.040
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.105-112

Özet

In the present study, an exhaustive conformational search of the (triphenylphosphoranylidene) acetaldehyde 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 frequencies of the title compound have been calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated geometric parameters and vibrational frequencies were analyzed and compared with obtained experimental results. (C) 2012 Elsevier B.V. All rights reserved.