Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst
Publication type: Journal Article
Publication date: 2018-07-01
scimago Q1
wos Q1
SJR: 1.558
CiteScore: 10.9
Impact factor: 6.5
ISSN: 00219517, 10902694
Catalysis
Physical and Theoretical Chemistry
Abstract
The reaction mechanism of ester hydrogenation catalyzed by a bidentate aminophosphine ligated manganese catalyst was studied by DFT calculations. Particular emphasize was placed on the role of the alkoxide base additives. The presence of such basic promoters as KOtBu can improve the catalyst activity by lowering the activation barriers of H2 dissociation as well as the hydrogenation step. The promoting effect of KOtBu on H2 activation is much stronger than that of tert-butoxides with other alkali metals, which is crucial for the catalyst regeneration from the deactivated Mn-alkoxide species in the resting state.
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47
Total citations:
47
Citations from 2025:
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(14.9%)
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GOST
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Liu C. et al. Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst // Journal of Catalysis. 2018. Vol. 363. pp. 136-143.
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Liu C., Van Putten R., Kulyaev P. O., Filonenko G. A., Pidko E. A. Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst // Journal of Catalysis. 2018. Vol. 363. pp. 136-143.
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TY - JOUR
DO - 10.1016/j.jcat.2018.04.018
UR - https://doi.org/10.1016/j.jcat.2018.04.018
TI - Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst
T2 - Journal of Catalysis
AU - Liu, Chong
AU - Van Putten, Robbert
AU - Kulyaev, Pavel O
AU - Filonenko, Georgy A.
AU - Pidko, Evgeny A.
PY - 2018
DA - 2018/07/01
PB - Elsevier
SP - 136-143
VL - 363
SN - 0021-9517
SN - 1090-2694
ER -
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@article{2018_Liu,
author = {Chong Liu and Robbert Van Putten and Pavel O Kulyaev and Georgy A. Filonenko and Evgeny A. Pidko},
title = {Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst},
journal = {Journal of Catalysis},
year = {2018},
volume = {363},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016/j.jcat.2018.04.018},
pages = {136--143},
doi = {10.1016/j.jcat.2018.04.018}
}