Enthalpy of formation of 6-phenyl-1,5-diazabicyclo[3.1.0]hexane by combustion calorimetry and theoretical approach for efficient prediction of thermochemistry of diaziridines

Abstract

High-level ab initio calculations of gas phase enthalpies of formation combined with enthalpies of sublimations estimated using descriptors of electrostatic potential allow predicting the enthalpies of formation of diaziridines in the solid phase.

Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study

“…The isodesmic-type reactions with different reference species and the same number of molecules on both sides of the equation were used in the present calculations taking into account previously obtained results for different organic molecules. − The accurate Δ f H 298 ° (g) values for small reference molecules were taken from the Active Thermochemical Tables (ATcT). , For several reference molecules ( tert -butylbenzene, tetrahydrofuran, tetrahydrofurfuryl alcohol, benzaldehyde, benzoic acid, nitromethane, nitrobenzene, 2-butanone oxime, and cyclohexanone oxime), the experimental data from the original papers were used; their accuracy was confirmed by preliminary quantum-chemical calculations. In addition to these reference species, furan and 11 of its derivatives were also used in isodesmic reactions.…”

“…In this study, the domain localized pair natural orbital coupled cluster method with improved iterative triples, DLPNO–CCSD­(T 1 ), − was used in conjunction with isodesmic-type reactions to assess the accuracy of experimental data for 43 furan derivatives. Although this method was developed fairly recently, it is now quite widely used for accurate prediction of gas-phase enthalpies of formation. ,− In our previous works, − we have shown the advantage of this method in comparison with the composite G4 method, which is especially pronounced for cyclic compounds. The purpose of this study was also to determine a set of furan compounds whose experimental gas-phase enthalpies of formation can be used as benchmark values in thermochemical calculations based on the isodesmic reaction approach.…”