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- W2036475334 abstract "The hetero-Diels–Alder reactions of butadiene with Fe(CO) 3 -coordinated formylbutadiene and formyltrimethylenemethane catalyzed by Lewis acids have been theoretically studied through density functional calculations. The results obtained show that, for the reaction with (formylbutadiene)Fe(CO) 3 , the kinetically most favourable product is the one corresponding to the attack of butadiene on the s-cis conformer of the formylbutadiene fragment when the reaction is catalyzed by BF 3 , and the one corresponding to the attack on the s-trans conformer when the catalyst is TiCl 4 . On the other hand, for the reaction with (formyltrimethylenemethane)Fe(CO) 3 catalyzed by BF 3 , the product corresponding to the attack on the s-trans conformer is predicted to be favoured. These results have been interpreted through an energy decomposition analysis of the potential-energy barriers." @default.
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- W2036475334 date "2009-07-01" @default.
- W2036475334 modified "2023-09-27" @default.
- W2036475334 title "Hetero-Diels–Alder reactions involving Fe(CO)<sub>3</sub>-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study" @default.
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- W2036475334 doi "https://doi.org/10.1139/v09-046" @default.
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