Conformational analysis and vibrational spectroscopic investigation of 3-phenylpropylamine

ÜNAL A., ŞENYEL M., Senturk S.

VIBRATIONAL SPECTROSCOPY, vol.50, no.2, pp.277-284, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 50 Issue: 2
  • Publication Date: 2009
  • Doi Number: 10.1016/j.vibspec.2009.01.006
  • Journal Name: VIBRATIONAL SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.277-284
  • Keywords: 3-Phenylpropylamine, Conformational analysis, FT-IR, Raman, DFT, AB-INITIO CALCULATION, MOLECULAR-STRUCTURE, NORMAL-PROPYLAMINE, RAMAN-SPECTRA, INFRARED INTENSITIES, SCALING FACTORS, HARTREE-FOCK, TOLUENE, FREQUENCIES, ABSORPTION
  • Anadolu University Affiliated: Yes

Abstract

The possible stable forms of 3-phenylpropylamine (3-PPA) molecule were experimentally and theoretically studied by infrared and Raman spectroscopy. FT-IR and Raman spectra of 3-PPA were recorded in the regions of 4000-400 cm(-1) and 3700-60 cm(-1), respectively. The potential energy surface corresponding to the internal rotations of the molecule was investigated by semi-empirical quantum mechanical methods, and appropriate conformers defined with B3LYP hybrid density functional theory method along with the basis sets of different size and type. Results from experimental and theoretical data showed the trans-trans-gauche (TTG) to be the most stable form of a 3-PPA molecule. (C) 2009 Elsevier B.V. All rights reserved.