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Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom

Authors: Francisco B. C. Machado; Roberta Jachura Rocha; Hans Lischka; Hans Lischka; Luiz F. A. Ferrão; Koshun Iha; José Atílio Fritz Fidel Rocco; +2 Authors

Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom

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.

Country
Austria
Keywords

AB-INITIO, 104022 Theoretical chemistry, DENSITY FUNCTIONALS, TRANSITION-STATE THEORY, PRODUCT, 104017 Physikalische Chemie, THERMOCHEMISTRY, 104022 Theoretische Chemie, 104017 Physical chemistry, KINETICS

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Found an issue? Give us feedback
citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
12
Top 10%
Average
Top 10%
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