相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Theoretical aspects of palladium-catalysed carbon-carbon cross-coupling reactions
Liqin Xue et al.
CHEMICAL SOCIETY REVIEWS (2010)
The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models
Natalie Fey
DALTON TRANSACTIONS (2010)
Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions
Franziska Schoenebeck et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Organotrifluoroborates and Monocoordinated Palladium Complexes as Catalysts-A Perfect Combination for Suzuki-Miyaura Coupling
Gary A. Molander et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modeling
Jasmina Sabolovic et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence
Ivan Tubert-Brohman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Why Is the Suzuki-Miyaura Cross-Coupling of sp3 Carbons in α-Bromo Sulfoxide Systems Fast and Stereoselective? A DFT Study on the Mechanism
Christophe Gourlaouen et al.
JOURNAL OF ORGANIC CHEMISTRY (2009)
In-depth insight into the electronic and steric effects of phosphine ligands on the mechanism of the R-R reductive elimination from (PR3)2PdR2
Alireza Ariafard et al.
JOURNAL OF ORGANOMETALLIC CHEMISTRY (2009)
Subtle Balance of Ligand Steric Effects in Stille Transmetalation
Alireza Ariafard et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
C-C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment
Martin Perez-Rodriguez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Theoretical thermodynamics for large molecules: Walking the thin line between accuracy and computational cost
Tobias Schwabe et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes
Robert J. Deeth
INORGANIC CHEMISTRY (2008)
Geometries of third-row transition-metal complexes from density-functional theory
Michael Buehl et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Mechanistic insights into the transmetalation step of a Suzuki-Miyaura reaction of 2(4)-bromopyridines: characterization of an intermediate
Cristina Sicre et al.
TETRAHEDRON (2008)
Critical effect of phosphane ligands on the mechanism of carbon-carbon bond formation involving palladium(II) complexes: A theoretical investigation of reductive elimination from square-planar and T-shaped species
Valentine P. Ananikov et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2007)
General performance of density functionals
Sergio Filipe Sousa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Electronic effects on reductive elimination to form carbon-carbon and carbon-heteroatom bonds from palladium(II) complexes
John F. Hartwig
INORGANIC CHEMISTRY (2007)
Oxidative addition of aryl chlorides to monoligated palladium(0): A DFT-SCRF study
Marten Ahlquist et al.
ORGANOMETALLICS (2007)
Computational study of the transmetalation process in the Suzuki-Miyaura cross-coupling of aryls
Ataualpa A. C. Braga et al.
JOURNAL OF ORGANOMETALLIC CHEMISTRY (2006)
A DFT study of the full catalytic cycle of the Suzuki-Miyaura cross-coupling on a model system
Ataualpa A. C. Braga et al.
ORGANOMETALLICS (2006)
The palladium-catalyzed cross-coupling reaction of carboxylic anhydrides with arylboronic acids: A DFT study
LJ Goossen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reaction
AAC Braga et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Distinct mechanisms for the oxidative addition of chloro-, bromo-, and lodoarenes to a bisphosphine palladium(0) complex with hindered ligands
F Barrios-Landeros et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
What makes for a good catalytic cycle? A theoretical study of the role of an anionic palladium(0) complex in the cross-coupling of an aryl halide with an anionic nucleophile
S Kozuch et al.
ORGANOMETALLICS (2005)
Theoretical insight into the C-C coupling reactions of the vinyl, phenyl, ethynyl, and methyl complexes of palladium and platinum
VP Ananikov et al.
ORGANOMETALLICS (2005)
Monoligated palladium species as catalysts in cross-coupling reactions
U Christmann et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Inorganic and bioinorganic molecular mechanics modeling - the problem of the force field parameterization
P Comba et al.
COORDINATION CHEMISTRY REVIEWS (2003)
Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes
D Balcells et al.
FARADAY DISCUSSIONS (2003)
Cross-coupling reactions via organoboranes
A Suzuki
JOURNAL OF ORGANOMETALLIC CHEMISTRY (2002)
Cross-coupling reaction of organoboron compounds via base-assisted transmetalation to palladium(II) complexes
N Miyaura
JOURNAL OF ORGANOMETALLIC CHEMISTRY (2002)
Origin of enantioreversal in the rhodium-catalyzed asymmetric hydrogenation of prochiral enamides and the effect of the α-substituent
S Feldgus et al.
ORGANOMETALLICS (2001)
Deriving force field parameters for coordination complexes
PO Norrby et al.
COORDINATION CHEMISTRY REVIEWS (2001)
Large-scale computational modeling of [Rh(DuPHOS)]+-catalyzed hydrogenation of prochiral enamides:: Reaction pathways and the origin of enantioselection
S Feldgus et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)