Experimental and theoretical NMR study of 4-(3-cyclohexen-1-yl)pyridine

Abstract

1H, 13C, DEPT, COSY, NOESY and HETCOR NMR spectra of 4-(3-cyclohexen-1-yl)pyridine (4-Chpy) have been reported for the first time. 1H and 13C NMR chemical shifts of 4-Chpy (C 11H 13N) 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.