A Combined DFT/IM-MS Study on the Reaction Mechanism of Cationic Ru(II)-Catalyzed Hydroboration of Alkynes
Publication type: Journal Article
Publication date: 2017-01-26
scimago Q1
wos Q1
SJR: 3.782
CiteScore: 19.5
Impact factor: 13.1
ISSN: 21555435
General Chemistry
Catalysis
Abstract
Recently, the Furstner group reported the first general trans-hydroboration of internal alkynes by using a cationic ruthenium(II) complex, [Cp*Ru(MeCN)3]PF6, as the catalyst. Density functional theory (DFT) calculations have been carried out to elucidate the reaction mechanism and the origin of stereoselectivity. The reaction mechanism was suggested to initiate with the rate-determining oxidative hydrogen migration to stereoselectively form a metallacyclopropene intermediate (that determines the trans selectivity), followed by a reductive boryl migration to form the unusual trans-addition alkenyl-borane product. A combined ion-mobility mass spectrometry (IM-MS) and DFT study has also been employed to investigate the unsuccessful reaction with terminal alkynes. Key oxidative-coupling intermediates have been identified. Our results suggest that [2 + 2 + 2] cycloaddition of terminal alkynes to form a very stable arene compound could be the reason for the unsuccessful hydroboration of the terminal alkynes. Mo...
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Total citations:
66
Citations from 2024:
14
(21.21%)
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GOST
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Song L. J. et al. A Combined DFT/IM-MS Study on the Reaction Mechanism of Cationic Ru(II)-Catalyzed Hydroboration of Alkynes // ACS Catalysis. 2017. Vol. 7. No. 2. pp. 1361-1368.
GOST all authors (up to 50)
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Song L. J., Wang T., Zhang X., Chung L. W., Wu Y. A Combined DFT/IM-MS Study on the Reaction Mechanism of Cationic Ru(II)-Catalyzed Hydroboration of Alkynes // ACS Catalysis. 2017. Vol. 7. No. 2. pp. 1361-1368.
Cite this
RIS
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TY - JOUR
DO - 10.1021/acscatal.6b03214
UR - https://doi.org/10.1021/acscatal.6b03214
TI - A Combined DFT/IM-MS Study on the Reaction Mechanism of Cationic Ru(II)-Catalyzed Hydroboration of Alkynes
T2 - ACS Catalysis
AU - Song, Li Juan
AU - Wang, Ting
AU - Zhang, Xinhao
AU - Chung, Lung Wa
AU - Wu, Yun-Dong
PY - 2017
DA - 2017/01/26
PB - American Chemical Society (ACS)
SP - 1361-1368
IS - 2
VL - 7
SN - 2155-5435
ER -
Cite this
BibTex (up to 50 authors)
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@article{2017_Song,
author = {Li Juan Song and Ting Wang and Xinhao Zhang and Lung Wa Chung and Yun-Dong Wu},
title = {A Combined DFT/IM-MS Study on the Reaction Mechanism of Cationic Ru(II)-Catalyzed Hydroboration of Alkynes},
journal = {ACS Catalysis},
year = {2017},
volume = {7},
publisher = {American Chemical Society (ACS)},
month = {jan},
url = {https://doi.org/10.1021/acscatal.6b03214},
number = {2},
pages = {1361--1368},
doi = {10.1021/acscatal.6b03214}
}
Cite this
MLA
Copy
Song, Li Juan, et al. “A Combined DFT/IM-MS Study on the Reaction Mechanism of Cationic Ru(II)-Catalyzed Hydroboration of Alkynes.” ACS Catalysis, vol. 7, no. 2, Jan. 2017, pp. 1361-1368. https://doi.org/10.1021/acscatal.6b03214.