Russian Journal of Physical Chemistry A, volume 96, issue 10, pages 2143-2149

Quantum-Chemical Modeling of Radical Reactions of Isoprene Rubber with Sulfur and N-Cyclohexyl-2-benzthiazolylsulphenamide

Publication type: Journal Article
Publication date: 2022-10-05
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ISSN: 00360244, 1531863X
Physical and Theoretical Chemistry
Abstract
The DFT B3LYP/6-311G** quantum-chemical density functional theory is used to calculate the change in the total electron energy upon initiation and crosslinking reactions during the sulfur vulcanization of isoprene rubber with an N-cyclohexyl-2-benzthiazolylsulfenamide accelerator in atmospheric oxygen. An analysis is performed of the effect the number of sulfur atoms has on the activity of the radicals of the sulfiding complex that emerge when the sulfur accepts the radicals that form during the decomposition of the accelerator.
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Solovev M. E., Vlasov V. V. Quantum-Chemical Modeling of Radical Reactions of Isoprene Rubber with Sulfur and N-Cyclohexyl-2-benzthiazolylsulphenamide // Russian Journal of Physical Chemistry A. 2022. Vol. 96. No. 10. pp. 2143-2149.
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Solovev M. E., Vlasov V. V. Quantum-Chemical Modeling of Radical Reactions of Isoprene Rubber with Sulfur and N-Cyclohexyl-2-benzthiazolylsulphenamide // Russian Journal of Physical Chemistry A. 2022. Vol. 96. No. 10. pp. 2143-2149.
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TY - JOUR
DO - 10.1134/s0036024422100302
UR - https://doi.org/10.1134%2Fs0036024422100302
TI - Quantum-Chemical Modeling of Radical Reactions of Isoprene Rubber with Sulfur and N-Cyclohexyl-2-benzthiazolylsulphenamide
T2 - Russian Journal of Physical Chemistry A
AU - Solovev, M E
AU - Vlasov, V. V.
PY - 2022
DA - 2022/10/05 00:00:00
PB - Pleiades Publishing
SP - 2143-2149
IS - 10
VL - 96
SN - 0036-0244
SN - 1531-863X
ER -
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@article{2022_Solovev,
author = {M E Solovev and V. V. Vlasov},
title = {Quantum-Chemical Modeling of Radical Reactions of Isoprene Rubber with Sulfur and N-Cyclohexyl-2-benzthiazolylsulphenamide},
journal = {Russian Journal of Physical Chemistry A},
year = {2022},
volume = {96},
publisher = {Pleiades Publishing},
month = {oct},
url = {https://doi.org/10.1134%2Fs0036024422100302},
number = {10},
pages = {2143--2149},
doi = {10.1134/s0036024422100302}
}
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Solovev, M. E., and V. V. Vlasov. “Quantum-Chemical Modeling of Radical Reactions of Isoprene Rubber with Sulfur and N-Cyclohexyl-2-benzthiazolylsulphenamide.” Russian Journal of Physical Chemistry A, vol. 96, no. 10, Oct. 2022, pp. 2143-2149. https://doi.org/10.1134%2Fs0036024422100302.
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