Intermolecular interactions between hypervalent molecules:: Ph2IX and XF3 (X=Cl, Br, I) dimers
Intermolecular interactions between hypervalent molecules:: Ph2IX and XF3 (X=Cl, Br, I) dimers
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DOI：
10.1039/a800910d
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发表时间：
1998-08-01
影响因子：
3.3
通讯作者：
Minyaev, RM
中科院分区：
文献类型：
--
作者：
Landrum, GA;Goldberg, N;Minyaev, RM
采用密度泛函理论和定性分析相结合的方法，对T型超价标题化合物二聚体的分子间成键进行了分析。片段分子轨道相互作用图使我们得出这样的结论，即这些物种中的键合可以使用供体-受体相互作用的语言来理解：一个片段上的占据态和另一个片段上的未占据态之间的混合。还有一个强大的静电贡献的结合。这些卤素-卤素次级相互作用的计算强度均小于10 kcal mol（-1）。对于使二聚体中的桥不对称的变形，存在非常软的势能面。
The intermolecular bonding in dimers of the T-shaped hypervalent title compounds is analyzed using a combination of density functional calculations and qualitative arguments. Fragment molecular orbital interaction diagrams lead us to the conclusion that the bonding in these species can be understood using the language of donor-acceptor interactions: mixing between occupied states on one fragment and unoccupied states on the other. There is also a strong electrostatic contribution to the bonding. The calculated strengths of these halogen-halogen secondary interactions are all less than 10 kcal mol(-1). There is a very soft potential energy surface for the deformation that makes the bridge in the dimers asymmetrical.