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JOURNALS // Mendeleev Communications // Archive

Mendeleev Commun., 2025 Volume 35, Issue 2, Pages 217–220 (Mi mendc1356)

Communications

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

A. V. Belyakova, V. V. Kuznetsovb, G. S. Shimanskayaa, A. N. Rykovc, A. S. Dmitrenokb, D. V. Khakimovb, K. L. Tokarevc, I. F. Shishkovc

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

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.

Keywords: diaziridines, synthesis, molecular structure, gas electron diffraction, quantum chemical calculations.

Received: 13.08.2024
Accepted: 27.09.2024

Language: English

DOI: 10.71267/mencom.7593



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© Steklov Math. Inst. of RAS, 2025