DFT Investigation of Reaction Mechanism of NCO with NO

• Autorzy: Gao H. W. , Du Z. , Ge L. Y. , Deng H. H. , Yan T. X.
• Języki publikacji: EN

Abstrakty

EN

The reaction mechanism of NCO + NO was studied using density functional theory (DFT) method at 6-31G* level. Geometry optimization, vibrational frequency analysis, and kinetic and thermodynamic properties calculation were performed for reactants, transition state and products. These results indicate that the reaction branch NCO + NO rightwards arrow N2 + CO2 is a major path way of the reaction of NCO + NO on the potential energy surface.

Słowa kluczowe

EN

DFT; potential energy surface; transition state

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 4
• Strony: 661--668
• Opis fizyczny: Bibliogr. 20 poz., rys.

Twórcy

autor

Gao H. W.

autor

Du Z.

autor

Ge L. Y.

autor

Deng H. H.

autor

Yan T. X.

• Institute of Watershed Science and Environmental Ecology, Wenzhou Medical College, Zhejiang, 325035, China,

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