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

doi:10.1021/jp507784n

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

Chemistry and Biochemistry

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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.

Original language	English
Pages (from-to)	1628-1635
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	119
Issue number	9
DOIs	https://doi.org/10.1021/jp507784n
State	Published - Mar 5 2015

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@article{bdc6e054b197471884138e60099a931c,

title = "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.",

author = "Spada, {Rene F.K.} and Ferr{\~a}o, {Luiz F.A.} and Rocha, {Roberta J.} and Koshun Iha and Rocco, {Jos{\'e} A.F.F.} and Orlando Roberto-Neto and Hans Lischka and Machado, {Francisco B.C.}",

note = "Publisher Copyright: {\textcopyright} 2014 American Chemical Society.",

year = "2015",

month = mar,

day = "5",

doi = "10.1021/jp507784n",

language = "English",

volume = "119",

pages = "1628--1635",

journal = "Journal of Physical Chemistry A",

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TY - JOUR

T1 - Hydrogen abstraction from the hydrazine molecule by an oxygen atom

AU - Spada, Rene F.K.

AU - Ferrão, Luiz F.A.

AU - Rocha, Roberta J.

AU - Iha, Koshun

AU - Rocco, José A.F.F.

AU - Roberto-Neto, Orlando

AU - Lischka, Hans

AU - Machado, Francisco B.C.

PY - 2015/3/5

Y1 - 2015/3/5

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84924279380&partnerID=8YFLogxK

U2 - 10.1021/jp507784n

DO - 10.1021/jp507784n

M3 - Article

AN - SCOPUS:84924279380

SN - 1089-5639

VL - 119

SP - 1628

EP - 1635

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 9

ER -

Hydrogen abstraction from the hydrazine molecule by an oxygen atom

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