期刊
CHEMICAL COMMUNICATIONS
卷 46, 期 42, 页码 7942-7944出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cc02569k
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资金
- DFG/SNF-Forschergruppe
The activation of dihydrogen by frustrated Lewis pairs (FLP) is initially driven by the electric field created inside a molecular cavity [Angew. Chem., Int. Ed., 2010, 49, 1402]. Here we test the accuracy of different density functional methods to describe H-2 dissociation in an external electric field in comparison to almost exact results. For larger field strengths (>0.06 a.u.), the dissociation mechanism changes from bi-radical like to zwitter-ionic.
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