各种σ-空穴键是否受相同机制的支配？
Are Various σ-Hole Bonds Steered by the Same Mechanisms?
作者信息
Grabowski Sławomir J, Sokalski W Andrzej
机构信息
Faculty of Chemistry, University of the Basque Country and Donostia, International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Spain.
IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain.
出版信息
Chemphyschem. 2017 Jun 20;18(12):1569-1577. doi: 10.1002/cphc.201700224. Epub 2017 Apr 26.
Representative Lewis acid-Lewis base complexes linked by tetrel, pnicogen, chalcogen, and halogen bonds have been studied within the quantum theory of atoms in molecules (QTAIM) approach and the hybrid variation-perturbation theory (HVPT) to analyze possible relationships between these σ-hole dimers. Results obtained at the MP2/aug-cc-pVTZ level indicate numerous correlations similar to hydrogen-bonded systems.
通过分子中原子的量子理论（QTAIM）方法和混合变分微扰理论（HVPT），研究了通过碳族元素、氮族元素、氧族元素和卤族元素键连接的典型路易斯酸 - 路易斯碱配合物，以分析这些σ-空穴二聚体之间可能的关系。在MP2/aug-cc-pVTZ水平上获得的结果表明，存在许多与氢键体系类似的相关性。
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