1H 13C NMR and nJCH coupling constants investigation of 4-Phenylpyridine:: A combined experimental and theoretical study

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. (c) 2007 Elsevier BN. All rights reserved.