کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1251837 | 1495987 | 2014 | 4 صفحه PDF | دانلود رایگان |
The structures of pyrroleacetylene and pyrroleethylene complexes which form an NH–π hydrogen bonding were calculated by density-functional-theory calculation. The wavenumbers and absorption intensities of the fundamental and the first overtone of NH stretching of the complexes were investigated to compare effects of the hydrogen bonding on the fundamental and the first overtone of the NH stretching mode. One-dimensional Schrödinger equation in consideration of molecular vibrational anharmonicity was used for the estimation of the wavenumbers and absorption intensities of NH stretching modes of the complexes; it was found that the NH–π hydrogen-bond formation induced lower wavenumber shift for both the fundamentals and first-overtones of NH stretching mode and it increases absorption intensities of the fundamentals and decreases those of first overtones of NH stretching mode.
Journal: Vibrational Spectroscopy - Volume 72, May 2014, Pages 124–127