FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: A combined experimental and theoretical study


IZGI T., ALVER Ö., Parlak C. , Aytekin M. T. , SENYEL M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.68, ss.55-62, 2007 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 68 Konu: 1
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.saa.2006.10.050
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Sayfa Sayıları: ss.55-62

Özet

FT-IR and H-1, C-13, DEPT, HETCOR, COSY, and NOESY NMR spectra of 2-(1-cyclohexenyl)ethylamine (CyHEA) have been reported for the first time. The vibrational frequencies and H-1, C-13 NMR chemical shifts of CyHEA (C8H15N) have been calculated by means of the Hartree-Fock (HF), Becke-Lee-Yang-Parr (BLYP) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31G(d) and 6-31G(d,p) basis sets, respectively. The comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF and BLYP approach for vibrational frequencies and predicting NMR properties. (c) 2006 Elsevier B.V. All rights reserved.