QM/MM Calculations on Selectivity in Homogeneous Catalysis

被引：7

作者：

Jover, Jesus ^{[1
]}

Maseras, Feliu ^{[2
,3
]}

机构：

[1] Univ Barcelona, Dept Inorgan Chem, Fac Chem, C Marti & Franques 1, Barcelona 08028, Spain

[2] Barcelona Inst Sci & Technol, Inst Chem Res Catalonia ICIQ, Avgda Paisos Catalans 16, Tarragona 43007, Catalonia, Spain

[3] Univ Autonoma Barcelona, Dept Quim, Bellaterra 08193, Catalonia, Spain

来源：

COMPUTATIONAL STUDIES IN ORGANOMETALLIC CHEMISTRY | 2016年 / 167卷

关键词：

Cyclopropanation; Hydroformylation; Hydrogenation; QM/MM calculations; Selectivity; ASYMMETRIC HYDROGENATION; RHODIUM COMPLEXES; REACTION PATHWAYS; ORIGIN; HYDROFORMYLATION; CYCLOPROPANATION; MECHANISM; ENANTIOSELECTIVITY; LIGANDS; GEOMETRY;

D O I：

10.1007/430_2015_188

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The application of QM/MM methods to the study of the reaction mechanisms involved in chemo-, regio-, and enantio-selective processes has been a very productive area of research in the last two decades. This review summarizes basic general ideas in both QM/MM methods and the computational study of selectivity and presents selected results on the study of three of the most representative examples of these applications: rhodium-catalyzed hydrogenation, rhodium-catalyzed hydroformylation, and copper-catalyzed cyclopropanation.

引用

页码：59 / 79

页数：21

共 50 条

[21] Combined QM/MM calculations in chemistry and biochemistry - Foreword
Ruiz-Lopez, MF
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 632 : IX - IX
[22] Approximate electrostatic interaction operator for QM/MM calculations
Ferré, N
Angyán, JG
CHEMICAL PHYSICS LETTERS, 2002, 356 (3-4) : 331 - 339
[23] QM/MM Calculations with deMon2k
Salahub, Dennis R.
Noskov, Sergei Yu.
Lev, Bogdan
Zhang, Rui
Ngo, Van
Goursot, Annick
Calaminici, Patrizia
Koester, Andreas M.
Alvarez-Ibarra, Aurelio
Mejia-Rodriguez, Daniel
Rezac, Jan
Cailliez, Fabien
de la Lande, Aurelien
MOLECULES, 2015, 20 (03): : 4780 - 4812
[24] The potential for machine learning in hybrid QM/MM calculations
Zhang, Yin-Jia
Khorshidi, Alireza
Kastlunger, Georg
Peterson, Andrew A.
JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (24):
[25] pKa calculations with QM/MM free energy perturbations
Li, GH
Cui, Q
JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (51): : 14521 - 14528
[26] Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM
Banas, Pavel
Jurecka, Petr
Walter, Nils G.
Sponer, Jiri
Otyepka, Michal
METHODS, 2009, 49 (02) : 202 - 216
[27] Analysing enzyme mechanisms and catalysis by QM/MM modelling.
Mulholland, AJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U235 - U235
[28] Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations
Hu, LiHong
Soderhjelm, Par
Ryde, Ulf
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (01) : 640 - 649
[29] Understanding metalloenzyme catalysis with QM/MM free energy simulations
Cui, Qiang
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
[30] Understanding metalloenzyme catalysis with QM/MM free energy simulations
Cui, Qiang
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252

← 1 2 3 4 5 →