کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9770090 | 1501939 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical and empirical study of 2-biphenylmethanol molecule: the structure and intermolecular interactions
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The crystal structure of 2-biphenylmethanol has been studied by X-ray crystallography at room temperature and its IR transmittance spectra have been measured in the wide frequency region 400-4000Â cmâ1. The structure, energy, electrooptical parameters, frequencies and intensities in the IR spectra for the free molecules of 2-biphenylmethanol, methanol, and tetramer of hydrogen-bonded methanol molecules have been calculated at the B3LYP level of the density functional theory with the 6-31G* basis set. Based on analysis of the obtained results the interpretation of the IR spectra for room temperature was given and estimation of the hydrogen bonds energy has been done.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 744â747, 3 June 2005, Pages 433-438
Journal: Journal of Molecular Structure - Volumes 744â747, 3 June 2005, Pages 433-438
نویسندگان
L.M. Babkov, J. Baran, N.A. Davydova, A. Pietraszko, K.E. Uspenskiy,