D. V. Khakimov, I. V. Kuchurov, I. V. Fomenkov, T. S. Pivina, S. G. Zlotin, V. A. Tartakovsky, “Simulation of Ozone and Molecular Oxygen Oxidation of Dinitrogen Tetroxide to Nitric Anhydride”, Mendeleev Commun., 2014, Volume 24, Issue 2,Pages <nobr>94

Communications

Simulation of Ozone and Molecular Oxygen Oxidation of Dinitrogen Tetroxide to Nitric Anhydride

D. V. Khakimov, I. V. Kuchurov, I. V. Fomenkov, T. S. Pivina, S. G. Zlotin, V. A. Tartakovsky

N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation

Abstract: The oxidations of N₂O₄ to N₂O₅ with ozone or molecular oxygen were simulated using quantum chemistry (DFT) and computer modeling (Gaussian 98 program package) methods.

Language: English

DOI: 10.1016/j.mencom.2014.03.009