Open Access
The Novel Gallium Aminobisphenolate Initiator of the Ring-Opening Copolymerization of L-Lactide and ε-Caprolactone: A Computational Study
Publication type: Journal Article
Publication date: 2022-12-08
scimago Q1
wos Q1
SJR: 1.273
CiteScore: 9.0
Impact factor: 4.9
ISSN: 16616596, 14220067
PubMed ID:
36555162
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Spectroscopy
Molecular Biology
General Medicine
Abstract
Density functional theory (DFT) simulations of ring-opening copolymerization of ε-caprolactone (CL) and L-lactide (LA) in presence of novel gallium complex on aminobis (phenolate) ligand are conducted. The initial steps of polymerization of CL and LA as well as the first steps of propagation which led to LGa-LA-LA-OMe, LGa-LA-CL-OMe, LGa-CL-LA-OMe, or LGa-CL-CL-OMe derivatives have been analyzed in detail. According to these data, the studied catalyst is a rare example of a catalyst in which, during copolymerization, the polymerization of CL should proceed faster than LA. Thus, we predict the formation of a mainly block copolymer poly(CL-block-LA) using this catalyst.
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8
Total citations:
8
Citations from 2025:
1
(12.5%)
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GOST
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Zabalov M. V. et al. The Novel Gallium Aminobisphenolate Initiator of the Ring-Opening Copolymerization of L-Lactide and ε-Caprolactone: A Computational Study // International Journal of Molecular Sciences. 2022. Vol. 23. No. 24. p. 15523.
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Zabalov M. V., Mankaev B. N., Egorov M. P., Karlov S. S. The Novel Gallium Aminobisphenolate Initiator of the Ring-Opening Copolymerization of L-Lactide and ε-Caprolactone: A Computational Study // International Journal of Molecular Sciences. 2022. Vol. 23. No. 24. p. 15523.
Cite this
RIS
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TY - JOUR
DO - 10.3390/ijms232415523
UR - https://doi.org/10.3390/ijms232415523
TI - The Novel Gallium Aminobisphenolate Initiator of the Ring-Opening Copolymerization of L-Lactide and ε-Caprolactone: A Computational Study
T2 - International Journal of Molecular Sciences
AU - Zabalov, Maxim V
AU - Mankaev, Badma N.
AU - Egorov, Mikhail P.
AU - Karlov, Sergey S.
PY - 2022
DA - 2022/12/08
PB - MDPI
SP - 15523
IS - 24
VL - 23
PMID - 36555162
SN - 1661-6596
SN - 1422-0067
ER -
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BibTex (up to 50 authors)
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@article{2022_Zabalov,
author = {Maxim V Zabalov and Badma N. Mankaev and Mikhail P. Egorov and Sergey S. Karlov},
title = {The Novel Gallium Aminobisphenolate Initiator of the Ring-Opening Copolymerization of L-Lactide and ε-Caprolactone: A Computational Study},
journal = {International Journal of Molecular Sciences},
year = {2022},
volume = {23},
publisher = {MDPI},
month = {dec},
url = {https://doi.org/10.3390/ijms232415523},
number = {24},
pages = {15523},
doi = {10.3390/ijms232415523}
}
Cite this
MLA
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Zabalov, Maxim V., et al. “The Novel Gallium Aminobisphenolate Initiator of the Ring-Opening Copolymerization of L-Lactide and ε-Caprolactone: A Computational Study.” International Journal of Molecular Sciences, vol. 23, no. 24, Dec. 2022, p. 15523. https://doi.org/10.3390/ijms232415523.
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