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

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.