Real size of ligands, reactants and catalysts: Studies of structure, reactivity and selectivity by ONIOM and other hybrid computational approaches

被引：42

作者：

Ananikov, Valentine P. ^{[3
]}

Musaev, Djamaladdin G. ^{[1
,2
]}

Morokuma, Keiji ^{[1
,2
]}

机构：

[1] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

[3] Russian Acad Sci, ND Zelinsky Inst Organ Chem, Moscow 119991, Russia

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 2010年 / 324卷 / 1-2期

关键词：

Catalysis; ONIOM; Transition metal complexes; Nanoparticles; Zeolites; 3-COORDINATE MOLYBDENUM COMPLEXES; TRANSITION-METAL-COMPLEXES; MOLECULAR-DYNAMICS; ASYMMETRIC HYDROGENATION; REDUCTIVE ELIMINATION; QM/MM METHODS; NITROGEN ACTIVATION; PHOSPHINE-LIGANDS; REACTION PATHWAYS; DETERMINING STEP;

D O I：

10.1016/j.molcata.2010.03.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Application of hybrid ONIOM, QM/QM and QM/MM theoretical methods to study catalytic reactions involving molecular, nano-sized and supported transition metal catalysts are reviewed. The best strategies for theoretical studies of full size chemical systems (without simplifying structural approximations and avoiding the usage of unreliable small size models) are highlighted. The influence of the steric and electronic effects of ligands, reactants and molecular environment on reactivity of transition metal catalysts is discussed. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：104 / 119

页数：16

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