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- W4238292736 abstract "Potential energy curves of aryl-substituted methanimines along the C N bond twisting and the in-plane inversion of the N atom were obtained by AM1-SDCI calculations, and the photochemical EZ isomerization paths were elucidated. An aromatic group introduced at the C atom of the C N group has little effect on the S0 surface for the inversion and rotation paths, while it has a significant effect on the shape of the T1 curve along the rotation path. It is suggested that phenylmethanimine and 2-anthrylmethanimine undergo photoisomerization by the rotation mechanism. The methoxy group introduced at the N atom raises the inversion barrier on the S0 state, while it lowers the 90 ° -twisted T1 energy. The T1 potential energy curves of N-methoxy-1-phenylethanimine and N-methoxy-1-(2-anthryl)ethanimine indicate that the former undergoes a two-way isomerization and the latter a one-way isomerization by the rotation mechanism, which is in accordance with experiment." @default.
- W4238292736 created "2022-05-12" @default.
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- W4238292736 date "1995-11-10" @default.
- W4238292736 modified "2023-09-28" @default.
- W4238292736 title "Photochemical E/Z isomerization of aryl-substituted methanimines. AM1-CI potential energy curves along the CN double bond twisting and the N atom in-plane inversion" @default.
- W4238292736 doi "https://doi.org/10.1016/0166-1280(95)04216-s" @default.
- W4238292736 hasPublicationYear "1995" @default.
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