Preference of (6e/4p), (6e/5p), and (6e/6p) conjugations in determining relative stabilities of fused five-membered heteroaromatic isomers.
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概要
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Ab initio molecular orbital calculations showed that fused five-membered heteroaromatics <B>1</B> (X=O, NH, S) could be slightly or almost equally stable relative to their isomers <B>2</B>. 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 <B>2</B> were predicted from the qualitative orbital theory and the calculated HOMO energies to be more stable.
- 公益社団法人 日本化学会の論文
著者
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Inagaki Satoshi
Department Of Chemistry Faculty Of Engineering Gifu University
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Urushibata Masahiro
Department of Chemistry, Faculty of Engineering, Gifu University
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