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- W2378627640 abstract "A series of iron-tetraphenylporphyrins were used to catalyze the oxidation of cyclohexane to adipic acid by dioxygen.Their molecular frontier orbital energies EHOMO,Fe-Cl bond length etc,were investigated by means of the PM3 semi-empirical molecular orbital method.The quantitative structure activity relationships(QSAR)were investigated by combining adipic acid selectivity with EHOMO and Fe-Cl bond length of 5 catalysts.The catalytic selectivity of iron-tetraphenylporphyrin with substituted methyl group was predicted according to the quantitative structure -activity relationship,and the experimental results were consistent with the predicted ones,the results exhibited that it was possible for using model of structure-activity relationship to predict unknown catalysts." @default.
- W2378627640 created "2016-06-24" @default.
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- W2378627640 date "2007-01-01" @default.
- W2378627640 modified "2023-09-24" @default.
- W2378627640 title "QSAR of Halogenated Iron-tetraphenylporphyrins for Oxidation of Cyclohexane to Adipic Acid" @default.
- W2378627640 hasPublicationYear "2007" @default.
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