I. I. Marochkin, E. P. Altova, V. V. Kuznetsov, A. N. Rykov, I. F. Shishkov, “Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study”, Mendeleev Commun., 2022, Volume 32, Issue 4,Pages <nobr>474

This article is cited in 3 papers

Communications

Molecular structure of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane: gas phase electron diffraction and theoretical study

I. I. Marochkin^a, E. P. Altova^a, V. V. Kuznetsov^b, A. N. Rykov^a, I. F. Shishkov^a

^a Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation

Abstract: The molecular structure and conformational composition of 6-cyclopropyl-1,5-diazabicyclo[3.1.0]hexane were determined by gas phase electron diffraction and quantum chemical calculations. The gas phase electron diffraction data were well reproduced for the mixture of two conformers with anti-boat and gauche-boat mutual ring orientation having 15 and 85% relative abundance, respectively. The standard enthalpy of formation of substance under study was calculated using atomization reactions, yielding value of 307.9 ± 3.3 kJ mol^-1 in gas phase.

Keywords: gas electron diffraction structure, synthesis, anti-boat and gauche-boat conformers, diazabicyclo[3.1.0]hexanes, diaziridines, enthalpy of formation.

Language: English

DOI: 10.1016/j.mencom.2022.07.015

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