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

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.