کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419091 | 1506994 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular and electronic structures as well as vibrational spectra assignment of biphenyl, 2,2â²- and 4,4â²-dichlorobiphenyl from density functional calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Density functional calculations of biphenyl, 2,2â²-dichlorobiphenyl and 4,4â²-dichlorobiphenyl are performed. The geometries and electronic structures of these compounds are reported and the substituent effects of the chlorine atoms and the reactivity of the compounds are discussed. The IR frequency/intensity are calculated for these compounds and compared with corresponding experimental results. The vibrations are assigned assisted with animated pictures. The wrong report of the B1 vibration modes for biphenyl in a previous research work is pointed out.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 763, Issues 1â3, 28 April 2006, Pages 67-73
Journal: Journal of Molecular Structure: THEOCHEM - Volume 763, Issues 1â3, 28 April 2006, Pages 67-73
نویسندگان
Xianxi Zhang, Rimo Xi, Jinting Liu, Jianzhuang Jiang, Ge Wang, Qinghua Zeng,