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 Научная публикация

Журнал

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Вых. Данные

Год: 2025, Том: 35, Номер: 2, Страницы: 217-220 Страниц : 4 DOI: 10.71267/mencom.7593

Авторы

Belyakov Alexander Vasil'evich ¹ , Kuznetsov Vladimir Vladimirovich ² , Shimanskaya Galina S ¹ , Rykov Anatoly Nikolaevich ³ , Dmitrenok Andrey Sergeevich ² , Khakimov Dmitry V ² , Tokarev Konstantin L'vovich ³ , Shishkov Igor Fedorovich ³

Организации

1	St. Petersburg State Institute of Technology (Technical University), 190013 St. Petersburg, Russian Federation
2	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
3	Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation

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.

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. V.35. N2. P.217-220. DOI: 10.71267/mencom.7593 WOS Scopus OpenAlex

Web of science:	WOS:001506165900013
Scopus:	2-s2.0-105007476057
OpenAlex:	W4407709665

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