Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model

Sebastian Kozuch; Sason Shaik

doi:10.1016/j.molcata.2010.02.022

Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model

Sebastian Kozuch, Sason Shaik

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

Abstract

The energetic span model for kinetic assessment of catalytic cycles identifies the best phosphine ligand for a theoretically computed cross-coupling reaction.

Original language	English
Pages (from-to)	120-126
Number of pages	7
Journal	Journal of Molecular Catalysis A: Chemical
Volume	324
Issue number	1-2
DOIs	https://doi.org/10.1016/j.molcata.2010.02.022
State	Published - 23 Mar 2010
Externally published	Yes

Keywords

Cross-coupling
Energetic span model
Kinetics
ONIOM
Palladium

ASJC Scopus subject areas

Catalysis
Process Chemistry and Technology
Physical and Theoretical Chemistry

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10.1016/j.molcata.2010.02.022

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title = "Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model",

abstract = "The energetic span model for kinetic assessment of catalytic cycles identifies the best phosphine ligand for a theoretically computed cross-coupling reaction.",

keywords = "Cross-coupling, Energetic span model, Kinetics, ONIOM, Palladium",

author = "Sebastian Kozuch and Sason Shaik",

note = "Funding Information: The research was supported by the ISF grant (16/06) to SS, and the Clore Israel Foundation. ",

year = "2010",

month = mar,

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doi = "10.1016/j.molcata.2010.02.022",

language = "English",

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journal = "Journal of Molecular Catalysis A: Chemical",

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T1 - Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model

AU - Kozuch, Sebastian

AU - Shaik, Sason

N1 - Funding Information: The research was supported by the ISF grant (16/06) to SS, and the Clore Israel Foundation.

PY - 2010/3/23

Y1 - 2010/3/23

N2 - The energetic span model for kinetic assessment of catalytic cycles identifies the best phosphine ligand for a theoretically computed cross-coupling reaction.

AB - The energetic span model for kinetic assessment of catalytic cycles identifies the best phosphine ligand for a theoretically computed cross-coupling reaction.

KW - Cross-coupling

KW - Energetic span model

KW - Kinetics

KW - ONIOM

KW - Palladium

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U2 - 10.1016/j.molcata.2010.02.022

DO - 10.1016/j.molcata.2010.02.022

M3 - Article

AN - SCOPUS:77954175853

SN - 1381-1169

VL - 324

SP - 120

EP - 126

JO - Journal of Molecular Catalysis A: Chemical

JF - Journal of Molecular Catalysis A: Chemical

IS - 1-2

ER -

Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model

Abstract

Keywords

ASJC Scopus subject areas

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