DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for ε-caprolactone polymerization
Publication type: Journal Article
Publication date: 2022-07-01
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
Abstract
DFT simulations of ring-opening polymerization of ε-caprolactone in the presence of two stannylenes based on bis(2-amidoethyl)amine ligands demonstrated that rate limiting step of the whole process is the nucleophilic attack of a metal initiator with the formation of the tetrahedral carbon from sp 2 carbon atom of the carboxy group. The presence of electron-withdrawing groups at the terminal nitrogen atoms of the ligands leads to decrease in the activation energy of the rate limiting step.
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Zabalov M. V. et al. DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for ε-caprolactone polymerization // Mendeleev Communications. 2022. Vol. 32. No. 4. pp. 460-463.
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Zabalov M. V., Mankaev B. N., Egorov M. P., Karlov S. S. DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for ε-caprolactone polymerization // Mendeleev Communications. 2022. Vol. 32. No. 4. pp. 460-463.
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TY - JOUR
DO - 10.1016/j.mencom.2022.07.011
UR - https://doi.org/10.1016/j.mencom.2022.07.011
TI - DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for ε-caprolactone polymerization
T2 - Mendeleev Communications
AU - Zabalov, Maxim V
AU - Mankaev, B. N.
AU - Egorov, M. P.
AU - Karlov, Sergey S.
PY - 2022
DA - 2022/07/01
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 460-463
IS - 4
VL - 32
SN - 0959-9436
SN - 1364-551X
ER -
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@article{2022_Zabalov,
author = {Maxim V Zabalov and B. N. Mankaev and M. P. Egorov and Sergey S. Karlov},
title = {DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for ε-caprolactone polymerization},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {jul},
url = {https://doi.org/10.1016/j.mencom.2022.07.011},
number = {4},
pages = {460--463},
doi = {10.1016/j.mencom.2022.07.011}
}
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Zabalov, Maxim V., et al. “DFT study of the role of substituents in tin(II) bis(amidoethyl)amine complexes used for ε-caprolactone polymerization.” Mendeleev Communications, vol. 32, no. 4, Jul. 2022, pp. 460-463. https://doi.org/10.1016/j.mencom.2022.07.011.
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