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Quantum-chemical description of interactions in the PhNH2/HCCH system in a superbasic medium
D Z Absalyamov
1, 2
,
Publication type: Journal Article
Publication date: 2021-03-01
SJR: 0.187
CiteScore: 1.3
Impact factor: —
ISSN: 17426588, 17426596
General Physics and Astronomy
Abstract
The B2PLYP/6-311+G**//B3LYP/6-31+G* approach was applied to study the superbase-activated interaction of aniline molecule with three molecules of acetylene. The mechanism of the new cascade assembly of N-phenyl-2,5-dimethylpyrrole has been investigated and presented. It is shown that the cascade competes with the experimentally observed reaction of acetylene polymerization due to the comparable activation barriers of the rate-determining stages.
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Absalyamov D. Z., Vitkovskaya N. M. Quantum-chemical description of interactions in the PhNH2/HCCH system in a superbasic medium // Journal of Physics: Conference Series. 2021. Vol. 1847. No. 1. p. 12049.
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Absalyamov D. Z., Vitkovskaya N. M. Quantum-chemical description of interactions in the PhNH2/HCCH system in a superbasic medium // Journal of Physics: Conference Series. 2021. Vol. 1847. No. 1. p. 12049.
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TY - JOUR
DO - 10.1088/1742-6596/1847/1/012049
UR - https://doi.org/10.1088/1742-6596/1847/1/012049
TI - Quantum-chemical description of interactions in the PhNH2/HCCH system in a superbasic medium
T2 - Journal of Physics: Conference Series
AU - Absalyamov, D Z
AU - Vitkovskaya, N M
PY - 2021
DA - 2021/03/01
PB - IOP Publishing
SP - 12049
IS - 1
VL - 1847
SN - 1742-6588
SN - 1742-6596
ER -
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@article{2021_Absalyamov,
author = {D Z Absalyamov and N M Vitkovskaya},
title = {Quantum-chemical description of interactions in the PhNH2/HCCH system in a superbasic medium},
journal = {Journal of Physics: Conference Series},
year = {2021},
volume = {1847},
publisher = {IOP Publishing},
month = {mar},
url = {https://doi.org/10.1088/1742-6596/1847/1/012049},
number = {1},
pages = {12049},
doi = {10.1088/1742-6596/1847/1/012049}
}
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MLA
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Absalyamov, D. Z., et al. “Quantum-chemical description of interactions in the PhNH2/HCCH system in a superbasic medium.” Journal of Physics: Conference Series, vol. 1847, no. 1, Mar. 2021, p. 12049. https://doi.org/10.1088/1742-6596/1847/1/012049.