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, vol.68, no.1, pp.55-62, 2007 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 68 Issue: 1
  • Publication Date: 2007
  • Doi Number: 10.1016/j.saa.2006.10.050
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.55-62
  • Keywords: 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 University Affiliated: No

Abstract

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.