Russian Journal of Physical Chemistry A, volume 94, issue 9, pages 1836-1842
Intramolecular Motions in 1,2,3-Triethyldiaziridine: A Quantum Chemistry Study
Publication type: Journal Article
Publication date: 2020-09-06
Quartile SCImago
Q4
Quartile WOS
Q4
Impact factor: 0.7
ISSN: 00360244, 1531863X
Physical and Theoretical Chemistry
Abstract
The potential energy surface of a 1,2,3-triethyldiaziridine molecule is studied with quantum chemical calculations at the B3LYP/cc-pVTZ and MP2/cc-pVTZ levels of theory. A relationship between the energy of a molecular system and the rotation of ethyl groups is considered. It is found that there are 12 configurations that differ slightly in energy, due to different rotation angles of ethyl groups relative to a three-membered ring. The barriers between the minima on the potential energy surface are relatively low. The structural characteristics of different configurations are obtained.
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Khaikin L. S. et al. Intramolecular Motions in 1,2,3-Triethyldiaziridine: A Quantum Chemistry Study // Russian Journal of Physical Chemistry A. 2020. Vol. 94. No. 9. pp. 1836-1842.
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Khaikin L. S., Ageev G. G., Grikina O. E., Shishkov I. F., Kuznetsov V. V., Makhova N. N. Intramolecular Motions in 1,2,3-Triethyldiaziridine: A Quantum Chemistry Study // Russian Journal of Physical Chemistry A. 2020. Vol. 94. No. 9. pp. 1836-1842.
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TY - JOUR
DO - 10.1134/S0036024420090125
UR - https://doi.org/10.1134%2FS0036024420090125
TI - Intramolecular Motions in 1,2,3-Triethyldiaziridine: A Quantum Chemistry Study
T2 - Russian Journal of Physical Chemistry A
AU - Khaikin, L S
AU - Ageev, G G
AU - Grikina, O E
AU - Shishkov, I F
AU - Kuznetsov, V. V.
AU - Makhova, N N
PY - 2020
DA - 2020/09/06 00:00:00
PB - Pleiades Publishing
SP - 1836-1842
IS - 9
VL - 94
SN - 0036-0244
SN - 1531-863X
ER -
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@article{2020_Khaikin,
author = {L S Khaikin and G G Ageev and O E Grikina and I F Shishkov and V. V. Kuznetsov and N N Makhova},
title = {Intramolecular Motions in 1,2,3-Triethyldiaziridine: A Quantum Chemistry Study},
journal = {Russian Journal of Physical Chemistry A},
year = {2020},
volume = {94},
publisher = {Pleiades Publishing},
month = {sep},
url = {https://doi.org/10.1134%2FS0036024420090125},
number = {9},
pages = {1836--1842},
doi = {10.1134/S0036024420090125}
}
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Khaikin, L. S., et al. “Intramolecular Motions in 1,2,3-Triethyldiaziridine: A Quantum Chemistry Study.” Russian Journal of Physical Chemistry A, vol. 94, no. 9, Sep. 2020, pp. 1836-1842. https://doi.org/10.1134%2FS0036024420090125.