I. I. Marochkin, P. Yu. Sharanov, V. V. Kuznetsov, I. F. Shishkov, Yu. V. Novakovskaya, “6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase”, Mendeleev Commun., 2024, Volume 34, Issue 4,Pages <nobr>543

Communications

6-Phenyl-1,5-diazabicyclo[3.1.0]hexane: structure variations going from gas to crystal phase

I. I. Marochkin^a, P. Yu. Sharanov^a, V. V. Kuznetsov^b, I. F. Shishkov^a, Yu. V. Novakovskaya^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: Based on gas electron diffraction experiments supported by quantum chemical simulations, the molecular structure of 6-phenyl-1,5-diazabicyclo[3.1.0]hexane (PhDBH) in the gas phase was determined, which is characterized by the puckering motion of the five-membered ring typical of bicyclo[3.1.0]- hexanes. It was found that the previously determined crystal packing is accompanied by a certain torsional twisting of the molecule, requiring activation energy. Based on the simulations of PhDBH clusters, it was shown that the energy is compensated by intermolecular interactions.

Keywords: gas electron diffraction, 1,5-diazabicyclo[3.1.0]hexane, molecular structure, cluster structures, BSSE correction.

Language: English

DOI: 10.1016/j.mencom.2024.06.024

	*Supplementary materials:*
		Supplementary_data_1.pdf	977.3 Kb