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- W2359365061 abstract "The geometries of the reactant, the intermediate, the transition state and the product in T1 state for the photo-rearrangement of allyl alcohol to propionaldehyde are optimized by gradient technique, based on UHF ab initio methods with 6-31G basis set. The whole reaction path (intrinsic reaction coordinate proposed by Fukui) is traced. Our results of calculation with correlation correction by means of MP2/6-31G* method not only support that the photo-rearrangement of allyl alcohol proceeds via hydrogen shift in the excited electronic state, but also predict that the isomerization is a two step reaction via a diradical as an intermediate with the main primary product excited propenol." @default.
- W2359365061 created "2016-06-24" @default.
- W2359365061 creator A5066865844 @default.
- W2359365061 date "1995-01-01" @default.
- W2359365061 modified "2023-09-25" @default.
- W2359365061 title "Quantum Chemical Investigation of the Photo-Rearrangement of Allyl Alcohol" @default.
- W2359365061 hasPublicationYear "1995" @default.
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