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, vol.1012, pp.105-112, 2012 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1012
  • Publication Date: 2012
  • Doi Number: 10.1016/j.molstruc.2011.12.040
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.105-112

Abstract

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.