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• W3040852718 endingPage "107672" @default.
• W3040852718 startingPage "107672" @default.
• W3040852718 abstract "The biomedical importance of spirocyclopropane isoxazolidine derivatives is widely known. The 1,3-dipolar cycloaddition (1,3-DC) of C-cyclopropyl-N-phenylnitrone derivative and benzylidenecyclopropane derivatives leading to the formation of 5- and 4-spirocyclopropane isoxazolidines derivatives have been studied using density functional theory (DFT) at M06–2X/6-311G (d,p) level of theory. An extensive exploration of the potential energy surface shows that the 1,3-dipole adds across the dipolarophile via an asynchronous concerted mechanism. While electron-donating groups (EDGs) on the benzylidenecyclopropane favor the formation of the 4-spirocyclopropane isomer, electron-withdrawing groups (EWGs) favor the reaction channels that furnish the 5-spirocyclopropane isoxazolidine isomer. Both EWDs and EDGs on the 1,3-dipole favor the formation of the 5-spirocyclopropane isoxazolidine isomer. Irrespective of the electronic nature of substituents on the C-cyclopropyl-N-phenylnitrone, the reaction channels that regioselectively lead to the formation of the 5-spirocyclopropane isoxazolidine isomer are favored. In all reactions considered, the channels that selectively lead to the formation of the cis-diastereoisomers proceed with lower activation barriers than the trans-diastereoisomers. In all cases, the observed selectivities in the title reaction are kinetically controlled." @default.
• W3040852718 created "2020-07-16" @default.
• W3040852718 creator A5004744430 @default.
• W3040852718 creator A5055380586 @default.
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• W3040852718 date "2020-11-01" @default.
• W3040852718 modified "2023-09-24" @default.
• W3040852718 title "Investigating the regio-, stereo-, and enantio-selectivities of the 1,3-dipolar cycloaddition reaction of C-cyclopropyl-N-phenylnitrone derivatives and benzylidenecyclopropane derivatives: A DFT study" @default.
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• W3040852718 doi "https://doi.org/10.1016/j.jmgm.2020.107672" @default.
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