کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7832092 | 1503286 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hydrogen Bonding Interaction between Ureas or Thioureas and Carbonyl Compounds
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The hydrogen bonding interactions between ureas or thioureas and different carbonyl compounds were studied using the Moller-Plesset perturbation theory (MP2). The natural bond orbital analysis further disclosed the essence of the hydrogen bonding interaction. In addition, the substituent effects were investigated and the results indicated that both the electron-withdrawing groups on ureas (thioureas) and electron-donating groups on carbonyl compounds can facilitate the hydrogen bonding formation. Two possible hydrogen bonding complex conformations, cis and trans, were discussed and the energy gaps between them were analyzed, in combination with the catalytic reactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Physico-Chimica Sinica - Volume 23, Issue 7, July 2007, Pages 1018-1024
Journal: Acta Physico-Chimica Sinica - Volume 23, Issue 7, July 2007, Pages 1018-1024
نویسندگان
Wenrui Zheng, Yao Fu, Lei Liu, Qingxiang Guo,