Experimental and theoretical NMR study of 4-(3-cyclohexen-1-yl)pyridine.
(1)H, (13)C, DEPT, COSY, NOESY and HETCOR NMR spectra of 4-(3-cyclohexen-1-yl)pyridine (4-Chpy) have been reported for the first time. (1)H and (13)C NMR chemical shifts of 4-Chpy (C(11)H(13)N) have been calculated by means of the Hartree-Fock (HF) and Becke-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.
Parlak
Cemal
C
Department of Physics, Science Faculty, Anadolu University, 26470 Eskişehir, Turkey. cparlak@anadolu.edu.tr
Alver
Ozgür
O
Senyel
Mustafa
M
D053138:Cyclohexenes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*
C529667:4-(3-cyclohexen-1-yl)pyridine; D053138:Cyclohexenes; D011725:Pyridines