Experimental and theoretical NMR study of 4-(3-cyclohexen-1-yl)pyridine
Makaleler > Tam Makale · 2008
Yazarlar: Cemal PARLAK, Oezguer Alver, Mustafa Senyel
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, SCI Expanded İndekslerine Giren Dergi, Uluslararası, 2008, cilt 69, ss 1252-1256
DOI: 10.1016/j.saa.2007.07.011
Özet
H-1, C-13, DEPT, COSY, NOESY and HETCOR NMR spectra of 4-(3-cyclohexen-1-yl)pyridine (4-Chpy) have been reported for the first time. H-1 and C-13 NMR chemical shifts of 4-Chpy (C11H13N) have been calculated by means of the Hartree-Fock (HF) and Beeke-3-Lee-Yang-parr (B3LYP) density functional methods with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicate that density functional B3LYP method is superior to the scaled HF approach for predicting NMR properties. (c) 2007 Elsevier B.V. All rights reserved.