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

Y Atalay; A Başoğlu; D Avci

doi:10.1016/j.saa.2007.04.022

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

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Feb;69(2):460-6. doi: 10.1016/j.saa.2007.04.022. Epub 2007 Apr 27.

Authors

Y Atalay¹, A Başoğlu, D Avci

Affiliation

¹ Sakarya Universitesi, Esentepe Kampüsü, Fen-Edebiyat Fakültesi Fizik Bölümü, Sakarya 54140, Turkey. yatalay@sakarya.edu.tr

PMID: 17540615
DOI: 10.1016/j.saa.2007.04.022

Abstract

Vibrational frequencies and gauge including atomic orbital (GIAO) 13C NMR and 1H 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 distyrylpyridine (C21H17N). The title compound has C2v 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 13C NMR, 1H NMR chemical shifts values and IR data.

MeSH terms

Computer Simulation
Magnetic Resonance Spectroscopy / methods*
Molecular Conformation
Pyridines / chemistry*
Spectrophotometry, Infrared / methods*
Vibration

Substances

2,6 distyrylpyridine
Pyridines