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- W1966816916 abstract "PM3 semiempirical calculations on the transition states for the cyclodimerization of 1-methylphosphole oxide (1, Y=Me) suggest the selective formation of product A (2, Y=Me) that is one of the eight possible isomers. Ab initio calculations at the 3-21G* level of theory go even further by justifying the specific formation of isomer A (2, Y=Me) that is the exclusive product of the syntheses. The dimerization seems to be directed by kinetic factors. Calculations on the HOMO–LUMO orbital interactions also confirm the preference for the formation of isomer A (2, Y=Me) where the phosphole rings are joined with the endo fusion and where at both phosphorus atoms the oxygen of the phosphoryl group is projected to the center of the system." @default.
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- W1966816916 date "1999-09-01" @default.
- W1966816916 modified "2023-10-18" @default.
- W1966816916 title "Stereospecific cyclodimerization of 1-methylphosphole 1-oxide: a theoretical study" @default.
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- W1966816916 doi "https://doi.org/10.1016/s0022-328x(99)00258-2" @default.
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