Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom

Autor(es)

Spada, Rene F. K. ^{[1, 2]} ; Ferrao, Luiz F. A. ^[1] ; Rocha, Roberta J. ^[1] ; Iha, Koshun ^[1] ; Rocco, Jose A. F. F. ^[1] ; Roberto-Neto, Orlando ^[3] ; Lischka, Hans ^{[4, 5]} ; Machado, Francisco B. C. ^[1]

Afiliação do(s) autor(es)

^[1] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Paulo - Brazil

^[2] Inst Tecnol Aeronaut, Dept Fis, BR-12228900 Sao Paulo - Brazil

^[3] Inst Estudos Avancados, Div Aerotermodinam & Hiperson, BR-12228001 Sao Paulo - Brazil

^[4] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 - USA

^[5] Univ Vienna, Inst Theoret Chem, A-1090 Vienna - Austria

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry A; v. 119, n. 9, p. 1628-1635, MAR 5 2015.
• Citações Web of Science: 7

Resumo

Thermochemical and kinetics properties of the hydrogen abstraction from the hydrazine molecule (N2H4) by an oxygen atom were computed using high-level ab initio methods and the M06-2X DFT functional with aug-cc-pVXZ (X = T, Q) and maug-cc-pVTZ basis sets, respectively. The properties along the reaction path were obtained using the dual-level methodology to build the minimum energy path with the potential energy surface obtained with the M06-2X method and thermochemical properties corrected with the CCSD(T)/CBS//M06-2X/maug-cc-pVTZ results. The thermal rate constants were calculated in the framework of variational transition-state theory. Wells on both sides of the reaction (reactants and products) were found and considered in the chemical kinetics calculations. Additionally, the product yields were investigated by means of a study of the triplet and singlet surfaces of the N2H4 + O -> N2H2 + H2O reaction. (AU)

• Processo FAPESP: 13/02972-0 - Estudo teórico de aglomerados contendo metais de transição e suas aplicações como catalisadores na decomposição de moléculas com potencial energético
• Beneficiário: Francisco Bolivar Correto Machado
• Modalidade de apoio: Bolsas no Exterior - Pesquisa
• Processo FAPESP: 11/11303-9 - Estudo de propriedades termoquímicas e cinéticas de reações de N2Hx (x = 1 - 4) com o átomo de nitrogênio e o radical NH
• Beneficiário: Rene Felipe Keidel Spada
• Modalidade de apoio: Bolsas no Brasil - Doutorado