کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417259 | 1506926 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Halogen/Ï interaction and cooperativity effect between dihalogen molecules and unsaturated hydrocarbons: An ab initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Halogen/Ï interaction and cooperativity effect between dihalogen molecules and unsaturated hydrocarbons: An ab initio study Halogen/Ï interaction and cooperativity effect between dihalogen molecules and unsaturated hydrocarbons: An ab initio study](/preview/png/5417259.png)
چکیده انگلیسی
Ab initio calculations on the complexes formed between unsaturated hydrocarbon(R) and dihalogen molecules(XY), Râ¯(XY)n (n = 1-2), have been performed at MP2/aug-cc-PVDZ level of theory. Geometrical structures, interaction energies and topological parameters derived from the theory of atoms in molecules (AIM) developed by Bader have been studied systematically to characterize the halogenâ¯Ï interactions. The present theoretical investigation indicates that such interactions in all trimolecular complexes Râ¯(XY)2 are significantly stronger than those in the corresponding bimolecular series Râ¯(XY), demonstrating the existence of cooperativity effect. This may provide a theoretical basis for our understanding the reaction mechanism of the electrophilic addition of halogen to the unsaturated hydrocarbons.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 12-16
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 12-16
نویسندگان
Lin Xu, Jian-Wei Zou, Yun-Xiang Lu, Qing-Sen Yu, Na Zhang,