کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418631 | 1506952 | 2008 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Unusual intermolecular T-shaped X-Hâ¦Ï interactions between CH3CN/CH3NC and H2O, NH3 or C2H2: A B3LYP and MP2 theoretical study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The four types of unusual T-shaped X-Hâ¦Ï hydrogen bonds, which are O-Hâ¦CN, O-Hâ¦NC, N-Hâ¦CN and C-Hâ¦NC, are found using B3LYP and MP2 methods at 6-311++G(2df, 2p) and aug-cc-pVTZ levels in CH3CNâ¦H2O, CH3NCâ¦H2O, CH3CNâ¦H3N and CH3NCâ¦H2C2 complexes. In the CH3CNâ¦H2O and CH3NCâ¦H2O, the -CN or -NC triple bond offers the p1.00-hybridization Ï-electrons of the carbon and nitrogen atoms to the contacting Ï(OH)â antibonding orbital of the H2O, apart from the interaction formed by which the oxygen offers its lone pair electrons to the Ï(CH)â antibonding orbital of the methyl group. These two complexes are comparatively stable, in which the CH3CNâ¦H2O is the most stable one because of the strongest intermolecular interaction coming from O-Hâ¦CN hydrogen bond. In the CH3CNâ¦H3N and CH3NCâ¦H2C2 complexes, the -CN or -NC triple bond offers the pure p electrons of Ï orbital to the ÏNH)â or ÏCH)â antibonding orbital of the H3N or H2C2, and the intermolecular hydrogen-bonded interactions in these two complexes are weak. For the T-shaped X-Hâ¦Ï (X = O, N, C) hydrogen bonds, the ZPE correction for binding energies is very necessary for B3LYP and MP2 methods at 6-311++G(2df, 2p) and aug-cc-pVTZ levels. The net charge transfer is from carbon to nitrogen atom after complexation for the -CN group while reversely for -NC, and the former becomes more polarized and the latter favors weaker.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 849, Issues 1â3, 30 January 2008, Pages 76-83
Journal: Journal of Molecular Structure: THEOCHEM - Volume 849, Issues 1â3, 30 January 2008, Pages 76-83
نویسندگان
Duan-lin Cao, Fu-de Ren, Xiao-qin Feng, Jian-long Wang, Yong-xiang Li, Zhi-yong Hu, Shu-sen Chen,