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- W2360876066 abstract "In order to investigate the hydrogen donating ability of hydrocarbon molecule and the possibility that different types of hydrocarbon molecule could be used as hydrogen donor,molecular simulation based on density function theory was performed to calculate energy barrier and reaction heat of C—H bond dissociation reaction in various position of different types of hydrocarbon molecules.The results suggested that the difficulty of C—H bond dissociation increased in the progression of tertiary,secondary and primary in alkanes and cycloalkanes.Compared with alkanes and cycloalkanes,C—H bond in α position of tetralin which belonged to hydroaromatic hydrocarbons could crack most easily so that tetralin provided higher hydrogen donor activity.On the basis of the structure of tetralin,impact of the addition of an aromatic ring on the hydrogen donating ability of hydrocarbon molecule was further researched.It was found that 9,10-dihydroanthracene possessed the higher hydrogen donor activity than tetralin." @default.
- W2360876066 created "2016-06-24" @default.
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- W2360876066 date "2012-01-01" @default.
- W2360876066 modified "2023-09-24" @default.
- W2360876066 title "Molecular Simulation of the Hydrogen Donating Ability of Hydrocarbon Molecule" @default.
- W2360876066 hasPublicationYear "2012" @default.
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