Association of frustrated phosphine-borane pairs in toluene: molecular dynamics simulations

被引：51

作者：

Bako, Imre ^{[1
]}

Stirling, Andras ^{[1
]}

Balint, Szabolcs ^{[1
]}

Papai, Imre ^{[1
]}

机构：

[1] Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, H-1025 Budapest, Hungary

来源：

DALTON TRANSACTIONS | 2012年 / 41卷 / 30期

关键词：

FREE CATALYTIC-HYDROGENATION; HETEROLYTIC DIHYDROGEN ACTIVATION; LEWIS PAIRS; H-2; ACTIVATION; MECHANISM; IMINES; REACTIVITY; DESIGN;

D O I：

10.1039/c2dt30370a

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Explicit solvent molecular dynamics simulations of the (Bu-t)(3)P/B(C6F5)(3) pair in toluene allowed the estimation of the degree of intermolecular association and the population of encounter complex states in solution phase.

引用

页码：9023 / 9025

页数：3

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