<総説>2-Pyridoneの互変異性の分子軌道法による研究の変遷
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概要
- 論文の詳細を見る
2-Pyridone互変異性平衡の分子軌道法による研究の変遷を紹介する。溶液中でpyridone formが圧倒的濃度を占めるという実験結果を基に, 確実視されていたpyridone formのより大きな安定性は, 当時主流的な計算法であったπ一電子分子軌道論によって再現され, 理論的にも支持が得られていた。しかし, 1973年のP.Beakによる''2-pyridone formと2-pyridinolformとの間には, 本質的なエネルギ」差がない"という実測値の論文報告を契機に, 両互変異性体間のエネルギー差の縮小に向って, 再び分子軌道法による研究が再燃し, 全原子価電子を扱う半経験的分子軌道法による計算結果が多数報告された。そして1980年代に入りようやく, 高度な非経験的分子軌道法(ab initio 法)によってその実測値が再現きれるようになった。さらに, pyridone互変異性平衡に与える置換基効果の分子軌道法による研究の一端にも言及する。
- 岐阜薬科大学の論文
- 1984-06-15
著者
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葛谷 昌之
Matsuyama Univ. Ehime Jpn
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葛谷 昌之
岐阜薬科大学薬品物理化学教室
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野口 章公
Laboratory Of Pharmaceutical Physical Chemistry Gifu Pharmaceutical University
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野口 章公
岐阜薬科大学
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大野 弘深
岐阜薬科大学
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奥田 高千代
岐阜薬科大学
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