Mechanisms of HNO and NO production from Angeli's salt: density functional and CBS-QB3 theory predictions.

摘要: The mechanism of decomposition Angeli's salt, Na2N2O3, was explored with B3LYP and CBS-QB3 computational methods. salt produces both nitroxyl (HNO) nitric oxide (NO), depending upon the pH solution. These calculations show that protonation on N(2), while less favorable than O protonation, leads spontaneously to HNO production, diprotonation at O(3) NO generation. Ka values for different centers rate constants have been found which reproduce experimental data satisfactorily.