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- W2368751056 abstract "A semi empirical molecular orbital calculation, PM3 method has been employed to study the relation between the charge ρ of P atom in phosphorus ligands and the activity of homogeneous catalysts related to hydroformylation, and also to study the relation between the area S of three substituents bonding with P atom in phosphorus ligands and the selectivity of catalysts related to hydroformylation. The results indicate that, for the catalysts modified by phosphorus ligands which have semilar structural characters, the P atom charge Q and the area S have a good linear relationship with the activity and selectivity of homogeneous catalysts related to hydroformylation, respectively. Here a reasonable method to predict the activity and selectivity of homogeneous catalysts modified by phosphorus ligands by means of quantum chemistry calculation is provided." @default.
- W2368751056 created "2016-06-24" @default.
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- W2368751056 date "2000-01-01" @default.
- W2368751056 modified "2023-09-23" @default.
- W2368751056 title "A theoretical study on electronic and steric effects of phosphorus ligands in homogeneous catalysts" @default.
- W2368751056 hasPublicationYear "2000" @default.
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