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- W2060844710 abstract "Spin preference and S−T gaps of localized 1,3-diradicals were studied by an orbital phase theory and theoretical calculations. The orbital phase theory was applied to rationalize thermodynamic and kinetic stabilities of diradicals. We theoretically designed some singlet localized 1,3-diradicals, substituted trimethylenes, which are more stable than the lowest triplets. Some diradicals with the four-membered rings, 2,4-disilacyclobutane-1,3-diyls, were designed and shown to have singlet ground states and to be more stable than the σ-bonded isomers, 2,4-disilabicyclo[1.1.0]butanes. The ab initio calculations supported predictions of the stable carbon-centered localized singlet 1,3-diradicals." @default.
- W2060844710 created "2016-06-24" @default.
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- W2060844710 date "2004-05-07" @default.
- W2060844710 modified "2023-09-25" @default.
- W2060844710 title "Theoretical Designs of Singlet Localized 1,3-Diradicals" @default.
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- W2060844710 doi "https://doi.org/10.1021/jo035687v" @default.
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