Molecular structure, IR and NMR spectra of 2,6 distyrylpyridine by density functional theory and ab initio Hartree-Fock calculations

Abstract

Vibrational frequencies and gauge including atomic orbital (GIAO) C-13 NMR and H-1 NMR chemical shift values of 2,6 distyrylpyridine (C21H17N) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. These methods are proposed as a tool to be applied in the structural characterization of 2,6 distyrylpyfidine (C21H17N). The title compound has C-2 nu point group, thus providing useful support in the interpretation of experimental IR data. In addition, obtained results were related to the linear correlation plot of experimental C-13 NMR, H-1 NMR chemical shifts values and IR data. (C) 2007 Elsevier B.V. All rights reserved.