FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes |
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Authors: | ?enay Yurdakul Serdar Bado?lu |
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Institution: | 1. Gazi üniversitesi, Fen-Edb. Fak., Fizik B?lümü, Teknikokullar, Ankara, 06500, Turkey
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Abstract: | The geometry, frequency, and intensity of the vibrational bands of imidazo1,2-a]pyridine (which is abbreviated as impy) were
obtained by the density functional theory (DFT) calculations with BLYP, B3LYP, and B3PW91 functionals and 6-31G(d) basis set.
The optimized geometric bond lengths and bond angles are in good agreement with the available X-ray data. The infrared spectrum
of imidazo1,2-a]pyridine was computed by the DFT method in order to reproduce the vibrational wavenumbers and intensities
with an accuracy, which allows reliable vibrational assignments. Total energy distribution and isotopic shifts have been calculated
in order to help for the perfect assignment of the vibrational modes. The zinc halide complexes Zn(impy)2X2 X = Cl, Br, and I] have also been synthesized. The compounds were characterized using the elemental analysis, FT-IR spectra,
and quantum chemical calculations. The geometry optimization of Zn(impy)2X2 yields distorted tetrahedral environment around Zn ion. |
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Keywords: | Imidazo[1 2-a]pyridine DFT calculations IR spectra Zn(II)halide complexes |
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