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- W1991334910 abstract "Abstract Correlated calculations with a 6-31G ∗∗ basis set indicate that, although 4-amino-5-cyanoimidazole (ACI) is substantially more stable (≈ 20 kcal mol −1 ) than diaminomaleonitrile (DAMN) or diaminofumaronitrile (DAFN) on the S 0 potential energy surface, ACI is less stable (≈ 7 kcal mol −1 ) on the T 1 surface. Excited state calculations predict that the S 1 state of ACI is only slightly more stable than the S 2 state of DAMN and is probably less stable than the S 1 state of DAMN. This decreased stability of ACI may be due to the loss of aromaticity in the T 1 and S 1 states. No excited states of DAMN were found to lead to direct photochemical rearrangement to ACI. The present results also predict that azetine (AZE), which has been proposed as an intermediate in the interconversion of DAMN to ACI, is thermodynamically unstable with respect to ACI for all electronic states studied. The difference in energies for AZE and ACI is least (≈ 14 kcal mol −1 ) in the S 1 state. This energy difference, however, may still be too large to allow AZE to be an important intermediate in the photochemical reaction mechanism." @default.
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- W1991334910 date "1996-05-01" @default.
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- W1991334910 title "The photochemical isomerization of DAMN to ACI: stability of potential intermediates" @default.
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- W1991334910 doi "https://doi.org/10.1016/0166-1280(96)04473-9" @default.
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