ChemPhysChem, volume 23, issue 23
Electrophilicity of Hoveyda‐Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates
Publication type: Journal Article
Publication date: 2022-09-05
Journal:
ChemPhysChem
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 14394235, 14397641
Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics
Abstract
The dissociative mechanism of initiation for a series of Hoveyda-Grubbs type metathesis catalysts modified at the para and meta positions in the isopropoxybenzylidene ligand is investigated by means of DFT calculations. The electron donating/withdrawing capacity of the ligand was screened through the incorporation of various substituents such as halogens, nitro, alkoxides, ketones, esters, amines, and amides. Variations in structural parameters, energy barriers for the Ru-O bond dissociation, and Ru-O bond strength were examined as a function of the Hammett constant. It was found that electronic properties of the catalysts such as chemical potential, hardness, and electrophilicity correlate linearly with the dissociative energy barriers. These findings enable a systematic rationalization and prediction of rate of precatalyst initiation through the calculation of only the HOMO-LUMO gap of catalysts, as the faster the initiation, the more electrophilic the catalyst.
Top-30
Citations by journals
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1
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Faraday Discussions
1 publication, 20%
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Membranes
1 publication, 20%
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Journal of Physical Chemistry A
1 publication, 20%
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Chemistry - A European Journal
1 publication, 20%
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Russian Chemical Reviews
1 publication, 20%
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Citations by publishers
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Royal Society of Chemistry (RSC)
1 publication, 20%
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 20%
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American Chemical Society (ACS)
1 publication, 20%
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Wiley
1 publication, 20%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 20%
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1
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Martínez J. P., Trzaskowski B. Electrophilicity of Hoveyda‐Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates // ChemPhysChem. 2022. Vol. 23. No. 23.
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Martínez J. P., Trzaskowski B. Electrophilicity of Hoveyda‐Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates // ChemPhysChem. 2022. Vol. 23. No. 23.
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TY - JOUR
DO - 10.1002/cphc.202200580
UR - https://doi.org/10.1002/cphc.202200580
TI - Electrophilicity of Hoveyda‐Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates
T2 - ChemPhysChem
AU - Martínez, Juan Pablo
AU - Trzaskowski, Bartosz
PY - 2022
DA - 2022/09/05 00:00:00
PB - Wiley
IS - 23
VL - 23
SN - 1439-4235
SN - 1439-7641
ER -
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@article{2022_Martínez,
author = {Juan Pablo Martínez and Bartosz Trzaskowski},
title = {Electrophilicity of Hoveyda‐Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates},
journal = {ChemPhysChem},
year = {2022},
volume = {23},
publisher = {Wiley},
month = {sep},
url = {https://doi.org/10.1002/cphc.202200580},
number = {23},
doi = {10.1002/cphc.202200580}
}