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1758_ftp.pdf
JOURNAL OF RAMAN SPECTROSCOPY
J. Raman Spectrosc. 2008; 39: 1–15
Published online 14 May 2007 in Wiley InterScience
() DOI: 10.1002/jrs.1758
Vibrational spectra, X-ray and molecular structure of
1H - and 3H -imidazo[4,5-b]pyridine and their methyl
derivatives: DFT quantum chemical calculations
1 ´ 1 1 1,2 czka,2 ∗ ´ 2
J. Lorenc, L. Dyminska, Z. Talik, J. Hanuza, M. M ¸ A. Waskowska and
a
L. Macalik2
1 Department of Bioorganic Chemistry, Institute of Chemistry and Food Technology, Faculty of Engineering and Economy, University of Economics,
53-345 Wrocław, Poland
2 Department of Solid State Spectroscopy, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland
Received 15 November 2006; Accepted 22 March 2007
Molecular structure, vibrational energy levels and potential energy distribution of 1H-imidazo[4,5-
b]pyridine, 3H-imidazo[4,5-b]pyridine, 5-methyl-1H-imidazo[4,5-b]pyridine, 6-methyl-1H-imidazo[4,5-
b]pyridine and 7-methyl-3H-imidazo[4,5-b]pyridine were determined using density functional theory
(DFT) at the B3LYP/6-31G(d,p) level. The optimised bond lengths and bond angles are in good agreement
with the X-ray data of 5-methyl-1H-imidazo[4,5-b]pyridine obtained in the present work (Pbca space group;
+
˚
a = 8.660.2/, b = 11.078.2/, c = 11.078.3/ A, Z = 8). The N H group plays the role of a proton donor in a
medium strong hydrogen bond of the type N–H· · ·N, linking the N-atom of the pyridi
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