کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9770378 | 1501947 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cmâ1 infrared band and the 375-cmâ1 Raman band of the helical conformer are correlated with the 483-cmâ1 infrared band and the 329-cmâ1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 735â736, 14 February 2005, Pages 11-19
Journal: Journal of Molecular Structure - Volumes 735â736, 14 February 2005, Pages 11-19
نویسندگان
K. Honda, Y. Furukawa,