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- W2387588456 abstract "The mechanism of C_3H_7/NH_2/Fe~+ reaction system producing ethylene and propylene was studied using B3LYP density functional theory(DFT) in conjunction with the 6-31+G** basis set.The geometry,energy,and frequency of the reactants,intermediates,products,and transition states relevant to the reaction were located on the quartet potential energy surface of [Fe,C_3,N,H_9]~+.The data of the quartet potential energy surface of [Fe,C_3,N,H_9]~+ and element steps of this reaction were obtained." @default.
- W2387588456 created "2016-06-24" @default.
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- W2387588456 date "2006-01-01" @default.
- W2387588456 modified "2023-09-24" @default.
- W2387588456 title "Density functional theory study of reactivity of C_3H_7/NH_2/Fe~+ system" @default.
- W2387588456 hasPublicationYear "2006" @default.
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