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- W2078201310 abstract "Singlet oxygen, nitroso compounds and triazolinediones have similar electronic structures: they share a low lying LUMO, making them powerful electrophiles, and a high lying HOMO, orthogonal to the LUMO and consisting of an antibonding combination of lone pairs. This bestows some nucleophilic character on these species. We describe a number of studies employing the best levels of theory currently available for systems of this size and demonstrate that the Diels–Alder and ene reactions of these three species are calculated to show subtle changes in mechanism. The calculations have been calibrated, wherever possible, by comparison to experimental observations including measured activation and reaction energies, regio- and stereo-selectivities, intermediates observed either spectroscopically or by trapping, and kinetic isotope effects." @default.
- W2078201310 created "2016-06-24" @default.
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- W2078201310 creator A5065961187 @default.
- W2078201310 date "2002-02-26" @default.
- W2078201310 modified "2023-10-02" @default.
- W2078201310 title "Diels–Alder and ene reactions of singlet oxygen, nitroso compounds and triazolinediones: transition states and mechanisms from contemporary theory" @default.
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- W2078201310 doi "https://doi.org/10.1039/b111251c" @default.
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