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QM/MM Calculations on Selectivity in Homogeneous Catalysis

  • Jesús Jover
  • Feliu MaserasEmail author
Chapter
Part of the Structure and Bonding book series (STRUCTURE, volume 167)

Abstract

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.

Keywords

Cyclopropanation Hydroformylation Hydrogenation QM/MM calculations Selectivity 

Abbreviations

AMPP

Aminophosphane phosphinite

B3LYP

Becke 3-parameter Lee Yang Parr

BINAPHOS

2-(Diphenylphosphino)-1,1-binaphthalene-2,2-diylphosphite

Box

Bis-oxazoline

BP

Becke Perdew

DFT

Density functional theory

DIOP

(2,3-O-isopropylidene-2,3-dihydroxy-1,4- bis(diphenylphosphino)butane)

DIPAMP

Ethane-1,2-diylbis[(2-methoxyphenyl)phenylphosphane]

DuPHOS

1,2-Bis(2,5-dimethylphospholano)benzene

ee

Enantiomeric excess

er

Enantiomeric ratio

IMOMM

Integrated Molecular Orbital Molecular Mechanics

l-DOPA

l-3,4-Dihydroxyphenylalanine

MM

Molecular mechanics

ONIOM

Our own n-layered integrated molecular orbital molecular mechanics

Q2MM

Quantum to molecular mechanics

QM

Quantum mechanics

QM/MM

Quantum mechanics/molecular mechanics

QSAR

Quantitative structure activity relationships

UFF

Universal force field

Xantphos

4,5-Bis(diphenylphosphino)-9,9-dimethylxanthene

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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  1. 1.Inorganic Chemistry Department, Faculty of ChemistryUniversity of BarcelonaBarcelonaSpain
  2. 2.Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and TechnologyCataloniaSpain
  3. 3.Departament de QuímicaUniversitat Autònoma de BarcelonaCataloniaSpain

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