Home / Publications / Molecular structure of gaseous 1,1',2,2'-tetramethyl-3,3'-bidiaziridine, established by electron diffraction and quantum chemical calculations

Molecular structure of gaseous 1,1',2,2'-tetramethyl-3,3'-bidiaziridine, established by electron diffraction and quantum chemical calculations

Alexander Vasil'evich Belyakov 1
Alexander Vasil'evich Belyakov
, 
Vladimir Vladimirovich Kuznetsov 2
Vladimir Vladimirovich Kuznetsov
, 
Galina Stanislavovna Shimanskaya 1
Galina Stanislavovna Shimanskaya
, 
Anatoly Nikolaevich Rykov 3
Anatoly Nikolaevich Rykov
, 
Andrey Sergeevich Dmitrenok 2
Andrey Sergeevich Dmitrenok
, 
Dmitry Victorovich Khakimov 2
Dmitry Victorovich Khakimov
,  , 
Igor Fedorovich Shishkov 3
Igor Fedorovich Shishkov
10.71267/mencom.7593
Published 2025-02-18
Communication , Volume 35, Issue 2, 217-220
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Belyakov A. V. et al. Molecular structure of gaseous 1,1',2,2'-tetramethyl-3,3'-bidiaziridine, established by electron diffraction and quantum chemical calculations // Mendeleev Communications. 2025. Vol. 35. No. 2. pp. 217-220.
GOST all authors (up to 50) Copy
Belyakov A. V., Kuznetsov V. V., Shimanskaya G. S., Rykov A. N., Dmitrenok A. S., Khakimov D. V., Tokarev K. L., Shishkov I. F. Molecular structure of gaseous 1,1',2,2'-tetramethyl-3,3'-bidiaziridine, established by electron diffraction and quantum chemical calculations // Mendeleev Communications. 2025. Vol. 35. No. 2. pp. 217-220.
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TY - JOUR
DO - 10.71267/mencom.7593
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7593
TI - Molecular structure of gaseous 1,1',2,2'-tetramethyl-3,3'-bidiaziridine, established by electron diffraction and quantum chemical calculations
T2 - Mendeleev Communications
AU - Belyakov, Alexander Vasil'evich
AU - Kuznetsov, Vladimir Vladimirovich
AU - Shimanskaya, Galina Stanislavovna
AU - Rykov, Anatoly Nikolaevich
AU - Dmitrenok, Andrey Sergeevich
AU - Khakimov, Dmitry Victorovich
AU - Tokarev, Konstantin L'vovich
AU - Shishkov, Igor Fedorovich
PY - 2025
DA - 2025/02/18
PB - Mendeleev Communications
SP - 217-220
IS - 2
VL - 35
ER -
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@article{2025_Belyakov,
author = {Alexander Vasil'evich Belyakov and Vladimir Vladimirovich Kuznetsov and Galina Stanislavovna Shimanskaya and Anatoly Nikolaevich Rykov and Andrey Sergeevich Dmitrenok and Dmitry Victorovich Khakimov and Konstantin L'vovich Tokarev and Igor Fedorovich Shishkov},
title = {Molecular structure of gaseous 1,1',2,2'-tetramethyl-3,3'-bidiaziridine, established by electron diffraction and quantum chemical calculations},
journal = {Mendeleev Communications},
year = {2025},
volume = {35},
publisher = {Mendeleev Communications},
month = {Feb},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7593},
number = {2},
pages = {217--220},
doi = {10.71267/mencom.7593}
}
MLA
Cite this
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Belyakov, Alexander Vasil'evich, et al. “Molecular structure of gaseous 1,1',2,2'-tetramethyl-3,3'-bidiaziridine, established by electron diffraction and quantum chemical calculations.” Mendeleev Communications, vol. 35, no. 2, Feb. 2025, pp. 217-220. https://mendcomm.colab.ws/publications/10.71267/mencom.7593.

Keywords

diaziridines
gas electron diffraction
molecular structure
quantum chemical calculations.
synthesis

Abstract

The equilibrium geometry of the 1,1',2,2'-tetramethyl-3,3'‑bidiaziridine (TMBDA) molecule in the gas phase was determined using the gas-phase electron diffraction method in combination with quantum chemical calculations up to the allelectron RI-MP2/def2-QZVPP level of theory. It was confirmed that the TMBDA conformer with C2 symmetry dominates in the gas phase. Quantum chemical simulations of the crystal packing of TMBDA showed that the racemic form has lower lattice energy than the meso-form, which is consistent with the experimental ratio in the synthesized product.

Funders

Russian Academy of Sciences
121031300090-2

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