V. A. Lukyanova, V. V. Kuznetsov, N. M. Konstantinova, A. S. Dmitrenok, M. P. Kosaya, O. V. Dorofeeva, A. I. Druzhinina, “Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods”, Mendeleev Commun., 2025, Volume 35, Issue 6,Pages <nobr>736

Communications

Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods

V. A. Lukyanova^a, V. V. Kuznetsov^b, N. M. Konstantinova^a, A. S. Dmitrenok^b, M. P. Kosaya^a, O. V. Dorofeeva^a, A. I. Druzhinina^a

^a Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation
^b N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation

Abstract: The bicyclic diaziridine derivative 6-(4-methoxyphenyl)-1,5‑diazabicyclo[3.1.0]hexane was synthesized, purified and characterized. Its standard specific energy in the crystalline state at 298.15 K was determined by static bomb combustion calorimetry, from which the standard enthalpies of combustion and formation were calculated. The enthalpy of formation in the gas phase was calculated using the DLPNO-CCSD(T₁)/CBS method in combination with isodesmic reactions; the molecular electrostatic potential and group additivity methods were used to estimate the enthalpy of sublimation.

Keywords: diaziridine derivatives, 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane, synthesis, combustion calorimetry, standard enthalpy of formation, quantum chemical calculations

Received: 21.03.2025
Accepted: 29.04.2025

Language: English

DOI: 10.71267/mencom.7770

	*Supplementary materials:*
		Supplementary_data_1.pdf	1.5 Mb