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- W2023176957 abstract "Ab initio molecular orbital calculations showed that fused five-membered heteroaromatics 1 (X=O, NH, S) could be slightly or almost equally stable relative to their isomers 2. The results suggest that the [6e/6p] triene conjugation is only a little in preference to (or in the balance with) the counteracting [6e/4p] and [6e/5p] conjugations. Kinetically, the isomers 2 were predicted from the qualitative orbital theory and the calculated HOMO energies to be more stable." @default.
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- W2023176957 date "1990-11-01" @default.
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- W2023176957 title "Preference of [6e/4p], [6e/5p], and [6e/6p] Conjugations in Determining Relative Stabilities of Fused Five-Membered Heteroaromatic Isomers" @default.
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- W2023176957 doi "https://doi.org/10.1246/bcsj.63.3117" @default.
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