Home / Publications / Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations

Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations

, 
Vladimir Vladimirovich Kuznetsov 2
Vladimir Vladimirovich Kuznetsov
, 
Anatoly Nikolaevich Rykov 1
Anatoly Nikolaevich Rykov
, 
Igor Fedorovich Shishkov 1
Igor Fedorovich Shishkov
1 Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
10.1016/j.mencom.2023.06.024
Published 2023-06-13
Communication , Volume 33, Issue 4, 515-518
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Ageev G. G. et al. Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations // Mendeleev Communications. 2023. Vol. 33. No. 4. pp. 515-518.
GOST all authors (up to 50) Copy
Ageev G. G., Kuznetsov V. V., Rykov A. N., Shishkov I. F. Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations // Mendeleev Communications. 2023. Vol. 33. No. 4. pp. 515-518.
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TY - JOUR
DO - 10.1016/j.mencom.2023.06.024
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.06.024
TI - Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations
T2 - Mendeleev Communications
AU - Ageev, Georgiy Gennadievich
AU - Kuznetsov, Vladimir Vladimirovich
AU - Rykov, Anatoly Nikolaevich
AU - Shishkov, Igor Fedorovich
PY - 2023
DA - 2023/06/13
PB - Mendeleev Communications
SP - 515-518
IS - 4
VL - 33
ER -
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@article{2023_Ageev,
author = {Georgiy Gennadievich Ageev and Vladimir Vladimirovich Kuznetsov and Anatoly Nikolaevich Rykov and Igor Fedorovich Shishkov},
title = {Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.06.024},
number = {4},
pages = {515--518},
doi = {10.1016/j.mencom.2023.06.024}
}
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Ageev, Georgiy Gennadievich, et al. “Molecular structure of 1,2,3-triethyldiaziridine: Gas-phase electron diffraction and theoretical calculations.” Mendeleev Communications, vol. 33, no. 4, Jun. 2023, pp. 515-518. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.06.024.

Keywords

conformational composition
diaziridines
enthalpy of formation
equilibrium structure
gas phase
gas-phase electron diffraction
NMR spectroscopy.
quantum chemical calculations

Abstract

For the first time, the equilibrium molecular structure and conformational composition (6 to 8 conformers) of 1,2,3-triethyl-diaziridine in the gas phase were determined by gas-phase electron diffraction. Using 1D and 2D 1H and 13C NMR spectro-scopy, it was shown that in a CDCl3 solution under normal conditions on the NMR time scale, the molecule exists only as one conformer. The enthalpy of formation ΔfH 0298 of the studied molecule in the gas phase was calculated by the method of atomization reactions and is equal to 92.2 ± 1.7 kJ mol−1.

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