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

Izgi T., Alver O., PARLAK C., Aytekin M. T., Senyel M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.68, sa.1, ss.55-62, 2007 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 68 Sayı: 1
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.saa.2006.10.050
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.55-62
  • Anahtar Kelimeler: 2-(1-cyclohexenyl)ethylamine, IR spectra, NMR spectra, HF, DFT, DENSITY-FUNCTIONAL THEORY, DOPAMINE BETA-MONOOXYGENASE, CHEMICAL-SHIFT CALCULATIONS, AB-INITIO CALCULATION, VIBRATIONAL-SPECTRA, MOLECULAR-STRUCTURE, HARTREE-FOCK, FORCE-FIELDS, COMPLEX, DYNAMICS
  • Anadolu Üniversitesi Adresli: Hayır

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.