کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376434 | 1504321 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Wide spectrum of Hâ¯H interactions: van der Waals contacts, dihydrogen bonds and covalency
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Dihydrogen bonds (DHBs) as a sub-class of H-bond interactions are analyzed in this paper. The results of studies on numerous DHBs obtained at the MP2/6-311++G(d,p) level of approximation are revealed. Different kinds of DHBs are investigated, from weak Hâ¯H interactions attributed to van der Waals interactions with binding energies amounting to less than 1 kcal/mol, through DHBs of medium strength, to strong interactions possessing characteristics of covalent bonds. The Bader theory as well as the interaction energy components defined within the variation-perturbation method have been applied here to understand the nature of these interactions. Different relationships between the energetic and QTAIM (Quantum Theory of “Atoms in Molecules”) parameters are also analyzed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 337, Issues 1â3, 16 August 2007, Pages 68-76
Journal: Chemical Physics - Volume 337, Issues 1â3, 16 August 2007, Pages 68-76
نویسندگان
SÅawomir J. Grabowski, W. Andrzej Sokalski, Jerzy Leszczynski,