Dual function of the boron center of BH(CO)2/BH(N2)2 in halogen- and triel-bonded complexes with hypervalent halogens
| Autor: | Yanqing Wang, Jianbo Cheng, Wenbo Dong, Qingzhong Li, Xin Yang |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Halogen bond
010405 organic chemistry Hypervalent molecule chemistry.chemical_element 010402 general chemistry 01 natural sciences Computer Graphics and Computer-Aided Design 0104 chemical sciences Crystallography chemistry Halogen Atom Materials Chemistry Molecular plane Lewis acids and bases Physical and Theoretical Chemistry Boron Spectroscopy Dual function |
| Zdroj: | Journal of Molecular Graphics and Modelling. 84:118-124 |
| ISSN: | 1093-3263 |
| DOI: | 10.1016/j.jmgm.2018.06.017 |
| Popis: | The complexes between BH(CO)2/BH(N2)2 and XF3/XF5 are stabilized by a halogen bond and a triel bond. The MEP analyses of BH(CO)2/BH(N2)2 indicate that there are both a region with negative MEPs on the B atom in the vertical direction of the molecular plane and a σ-hole at the B-H bond end. Therefore, the boron atom in BH(CO)2/BH(N2)2 plays a dual role of a Lewis base and an acid in the halogen bond and triel bond, respectively. The halogen and triel bonds are stronger in order of IF3 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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