H-1 C-13 NMR and (n)J(CH) coupling constants investigation of 4-Phenylpyridine: A combined experimental and theoretical study

Abstract

Proton coupled and uncoupled C-13, H-1, DEPT, COSY and HETCOR NMR spectra of 4-Phenylpyridine (4-Phpy) have been reported for the first time except for its H-1 NMR spectrum. In order to provide a precise structural elucidation for carbon atoms those have very close chemical shifts to each other. the magnitude of (n)J(CH) (n = 1. 2, 3) coupling constants of 4-Phpy (C-11 H9N) have also been investigated. C-13, H-1 NMR chemical shifts and (1-3)J(CH) coupling constants of 4-Phpy have been calculated by means of B3LYP density functional method with 6-311++G(d, p) basis set. Moreover. the optimized parameters (bond lengths, bond and torsion angles) of 4-Phpy have been calculated with B3LYP at 6-31G(d) level in methanol (E = 32.63). Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties