کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418434 1506990 2006 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Bifurcated halogen bonds: An ab initio study of the three-center interactions
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Bifurcated halogen bonds: An ab initio study of the three-center interactions
چکیده انگلیسی
Ab initio calculations at the MP2(full)/aug-cc-pvdz level of theory have been performed to explore the nature of bifurcated or three-center halogen bonds. It has been shown that the three-center interactions in the chlorine-containing complexes are very weak, whereas the interactions in the bromine-containing complexes are relatively stronger. Bifurcated halogen bonds, where single intermolecular contacts are much longer than those of the two-center halogen bonds, exhibit weaker bond strength as compared to the two-center ones. The topological parameters obtained by means of Bader's atoms in molecules (AIM) theory have also been applied for the analysis of these interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 767, Issues 1–3, 24 August 2006, Pages 139-142
نویسندگان
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