Conformational analysis and vibrational spectroscopic investigation of 3-phenylpropylamine

ÜNAL A., ŞENYEL M., Senturk S.

VIBRATIONAL SPECTROSCOPY, cilt.50, sa.2, ss.277-284, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 50 Sayı: 2
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1016/j.vibspec.2009.01.006
  • Dergi Adı: VIBRATIONAL SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.277-284
  • Anahtar Kelimeler: 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 Üniversitesi Adresli: Evet

Özet

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.