Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417259 | Journal of Molecular Structure: THEOCHEM | 2009 | 5 Pages |
Abstract
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.
Related Topics
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Authors
Lin Xu, Jian-Wei Zou, Yun-Xiang Lu, Qing-Sen Yu, Na Zhang,