Hydrogen abstraction from the hydrazine molecule by an oxygen atom

Rene F.K. Spada, Luiz F.A. Ferrão, Roberta J. Rocha, Koshun Iha, José A.F.F. Rocco, Orlando Roberto-Neto, Hans Lischka, Francisco B.C. Machado

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


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.

Original languageEnglish
Pages (from-to)1628-1635
Number of pages8
JournalJournal of Physical Chemistry A
Issue number9
StatePublished - Mar 5 2015


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