FT-IR and NMR investigation of 2-(1-cyclohexenyl)ethylamine: A combined experimental and theoretical study
Makaleler > Tam Makale · 2007
Yazarlar: TEKİN IZGI, ÖZGÜR ALVER, Cemal PARLAK, M. T. Aytekin, MUSTAFA SENYEL
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, SCI Expanded İndekslerine Giren Dergi, Uluslararası, 2007, cilt 68, ss 55-62
DOI: 10.1016/j.saa.2006.10.050
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.