Computational Evidence for a New Type of η2-H2 Complex: When Main-Group Elements Act in Concert To Emulate Transition Metals

被引：17

作者：

Koenczoel, Laszlo ^{[3
]}

Makkos, Eszter ^{[3
]}

Bourissou, Didier ^{[1
,2
]}

Szieberth, Denes ^{[3
]}

机构：

[1] Univ Toulouse 3, Lab Heterochim Fondamentale & Appl, UPS, LHFA, F-31062 Toulouse 09, France

[2] CNRS, LHFA, UMR 5069, F-31062 Toulouse, France

[3] Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, H-1111 Budapest, Hungary

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2012年 / 51卷 / 38期

关键词：

boron; DFT calculations; dihydrogen; frustrated Lewis pairs; phosphorus; FRUSTRATED LEWIS PAIRS; FREE CATALYTIC-HYDROGENATION; DER-WAALS COMPLEXES; DIHYDROGEN ACTIVATION; HETEROLYTIC CLEAVAGE; FACILE ACTIVATION; PHOSPHINE-BORANES; H-2; ACTIVATION; AMMONIA; REACTIVITY;

D O I：

10.1002/anie.201204794

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A bit on the side: A computational study of the reaction between a diphosphinoborane and dihydrogen has shown that, in marked contrast to other FLP systems, the reaction involves a symmetric dihydrogen complex as an intermediate. Thorough analysis has revealed an unusual bonding situation, namely side-on coordination of H2 to the central boron center and weak contacts with the peripheral donor phosphine groups (see calculated structure). Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：9521 / 9524

页数：4

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