LAUSR

Abstract The derivatives of azaborolidine are a class of 5-membered heterocyclic compounds containing a ring with nitrogen atoms and boron atoms. In this study, enthalpy of formation (H) of 5-membered boron-nitrogen heterocyclic species (BxNyHz) were calculated using the atomization method. Additionally, to enlighten whether these molecules are neutral radicals, H of neutral bi-radical forms are calculated. All calculations were performed with the Gaussian-4 theory (G4), which is the most favorable and accurate method on thermodynamic calculations. The determination of some thermodynamic properties (e.g. enthalpies of formation) of diazaborolidine can provide information about whether they are stable under room conditions (approx. 25 °C). Although many heterocyclic ring types are considered, H values of only two types, N3H3B2H2 and N2H2B3H3, are obtained as negative with the values of −46.8 kcal/mol and −44.4 kcal/mol, respectively. Hs of other azaborolidine derivatives were obtained positive values.