Electric field induced activation of H2-Can DFT do the job?

被引：100

作者：

Schirmer, Birgitta ^{[1
]}

Grimme, Stefan ^{[1
]}

机构：

[1] Univ Munster, Inst Organ Chem, D-48149 Munster, Germany

来源：

CHEMICAL COMMUNICATIONS | 2010年 / 46卷 / 42期

关键词：

FRUSTRATED LEWIS PAIRS; GENERALIZED-GRADIENT-APPROXIMATION; EXCHANGE; MECHANISM;

D O I：

10.1039/c0cc02569k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：7942 / 7944

页数：3

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