کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418902 | 1506981 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio and atoms in molecules analyses of halogen bonding with a continuum of strength
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Ab initio calculations at the MP2/aug-cc-PVDZ level of theory have been carried out to investigate a large number of complexes formed between halogen-containing molecules and several electron donors. It is shown that the strength of certain halogen bonds turns out to be greater than that of well-studied hydrogen bonds. Bader's atoms in molecules (AIM) theory has also been applied, and it is found that the electron densities at the halogen bond critical points correlate with the interaction energies, which indicates that the electron density can serve as a convenient measure of the strength of the different types of halogen bonding. Similar to hydrogen bonds, halogen bonds can be classified in a range from weak bonds, which are regarded as electrostatic interactions, to strong bonds, which have some degree of covalent character.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 776, Issues 1â3, 20 November 2006, Pages 83-87
Journal: Journal of Molecular Structure: THEOCHEM - Volume 776, Issues 1â3, 20 November 2006, Pages 83-87
نویسندگان
Yun-Xiang Lu, Jian-Wei Zou, Yan-Hua Wang, Qing-Sen Yu,