SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.69, no.4, pp.1252-1256, 2008 (SCI-Expanded)
Article / Article
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Science Citation Index Expanded (SCI-EXPANDED), Scopus
4-(3-cyclohexen-1-yl)pyridine, NMR spectra, HF, DFT, CHEMICAL-SHIFT CALCULATIONS, C-13, DFT, COMPLEX, GIAO, H-1
Anadolu University Affiliated:
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.