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• W2088334671 abstract "Abstract The molecular structures and vibrational properties of 1 H ‐imidazo[4,5‐b]pyridine in its monomeric and dimeric forms are analyzed and compared to the experimental results derived from the X‐ray diffraction (XRD), infrared (IR), and Raman studies. The theoretical data are discussed on the basis of density functional theory (DFT) quantum chemical calculations using Lee–Yang–Parr correlation functional (B3LYP) and 6‐31G(d,p) basis. This compound crystallizes in orthorhombic structure, space group Pna 2 1 ( C 2 v 9 ) and Z = 4. The planar conformation of the skeleton and presence of the NH···N hydrogen bond was found to be characteristic for the studied system. The temperature dependence of IR and Raman modes was studied in the range 4–294 K and 8–295 K, respectively. The normal modes, which are unique for the imidazopyridine derivatives are identified. Copyright © 2009 John Wiley & Sons, Ltd." @default.
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• W2088334671 date "2009-12-22" @default.
• W2088334671 modified "2023-10-17" @default.
• W2088334671 title "XRD studies, vibrational spectra, and molecular structure of 1H-imidazo [4,5-b]pyridine based on DFT quantum chemical calculations" @default.
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• W2088334671 doi "https://doi.org/10.1002/jrs.2552" @default.
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