Theoretical studies on the molecular structure and vibrational spectra of some dimethyl substituted pyridine derivatives |
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Authors: | Güne? Süheyla Kürkçüo?lu Ilkan Kavlak Taner Arslan Cemil Ö?retir |
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Institution: | (1) Department of Physics, Faculty of Arts and Science, Eskisehir Osmangazi University, 26480 Eskişehir, Turkey;(2) Department of Chemistry, Faculty of Arts and Science, Eskisehir Osmangazi University, 26480 Eskişehir, Turkey |
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Abstract: | The molecular geometries, normal mode frequencies, intensities and corresponding infrared assignments of monomeric and dimeric
2,3-dimethylpyridine, 2,4-dimethylpyridine, 3,4-dimethylpyridine, 3,5-dimethylpyridine and monomeric 2,6-dimethylpyridine
in the ground state were investigated at the density functional theory (DFT)-B3LYP level using the 6-311+G(d, p) basis set.
The vibrational frequencies and geometric parameters of C–H stretching and bending in the fundamental region were calculated
and compared to the Fourier transform infrared (FT-IR) data obtained. In the studied monomeric and dimeric dimethyl substituted
pyridine derivatives, the C–H stretching and bending frequency shifts that occur between the dimer and the monomer may be
diagnostic of the magnitude of dimerization energy. As supported by data in the literature, the most stable dimeric form was
obtained for the 3,4-dimethylpyridine molecule.
Figure Molecular model and numbering scheme of the studied dimeric dimethylpyridinederivatives |
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Keywords: | 2 3-Dimethylpyridine 2 4-Dimethylpyridine 2 6-Dimethylpyridine 3 4-Dimethylpyridine 3 5-Dimethylpyridine Monomer Dimer Infrared spectra DFT |
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