title: Mechanisms of HNO and NO production from Angeli's salt: density functional and CBS-QB3 theory predictions.
abstract: The mechanism of decomposition of Angeli's salt, Na(2)N(2)O(3), was explored with B3LYP and CBS-QB3 computational methods. Angeli's salt produces both nitroxyl (HNO) and nitric oxide (NO), depending upon the pH of the solution. These calculations show that protonation on N(2), while less favorable than O protonation, leads spontaneously to HNO production, while diprotonation at O(3) leads to NO generation. K(a) values for protonation at different centers and rate constants have been found which reproduce experimental data satisfactorily.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA.
authors.forename: Andrew S
authors.initials: AS
authors.lastname: Dutton
authors.forename: Jon M
authors.initials: JM
authors.lastname: Fukuto
authors.forename: K N
authors.initials: KN
authors.lastname: Houk
mesh_terms: D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009569:Nitric Oxide / Q000737:chemistry*; D009573:Nitrites / Q000737:chemistry*; D009589:Nitrogen Oxides / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D009573:Nitrites; D009589:Nitrogen Oxides; C021229:oxyhyponitrite; D009569:Nitric Oxide; C039900:nitroxyl