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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom

Full text
Author(s):
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]
Total Authors: 8
Affiliation:
[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
Total Affiliations: 5
Document type: Journal article
Source: Journal of Physical Chemistry A; v. 119, n. 9, p. 1628-1635, MAR 5 2015.
Web of Science Citations: 7
Abstract

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)

FAPESP's process: 13/02972-0 - Theoretical study of clusters of transition metals and their application as catalysts for the decomposition of molecules with energetic potential
Grantee:Francisco Bolivar Correto Machado
Support Opportunities: Scholarships abroad - Research
FAPESP's process: 11/11303-9 - Study of the thermochemical and kinetics properties of the N2Hx (x = 1- 4)reactions with the nitrogen atom and the NH radical
Grantee:Rene Felipe Keidel Spada
Support Opportunities: Scholarships in Brazil - Doctorate