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- W2018751906 abstract "DFT-B3LYP and CASSCF calculations have been performed using a 6-31G* basis set to study photocycloaddition reactions of biradicals, generated by irradiation of 6-amino-2-(3-thienoyl)-1,4-benzoquinone, with ethylene. The calculated parameters of biradicals and transition states have also been compared with ground state parameters to completely elucidate the reaction mechanism of [2 + 2] and [3 + 2] photocycloaddition reactions. Preference for a particular cycloaddition pathway is ascertained by the relative stability between initially formed triplet biradical and another triplet biradical formed by hydrogen shift." @default.
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- W2018751906 date "2009-12-15" @default.
- W2018751906 modified "2023-09-25" @default.
- W2018751906 title "A DFT and CASSCF Study of Photocycloaddition Reactions of Biradicals from 6-Amino-2-(3-thienoyl)-1,4-benzoquinone" @default.
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- W2018751906 doi "https://doi.org/10.1246/bcsj.82.1477" @default.
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