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<Regular Article>Evaluation of Self-Association Energies of 2-Pyridone Tautomers by Modified MNDO Methods
https://gifu-pu.repo.nii.ac.jp/records/8472
https://gifu-pu.repo.nii.ac.jp/records/84724af9c438-f1d6-41a2-a3b4-d1e140a174ff
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
KJ00000072398.pdf (347.9 kB)
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| Item type | 紀要論文(ELS) / Departmental Bulletin Paper(1) | |||||
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| 公開日 | 1990-06-30 | |||||
| タイトル | ||||||
| タイトル | <Regular Article>Evaluation of Self-Association Energies of 2-Pyridone Tautomers by Modified MNDO Methods | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | departmental bulletin paper | |||||
| ページ属性 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | P(論文) | |||||
| 著者名(英) |
KUZUYA, MASAYUKI
× KUZUYA, MASAYUKI× NOGUCHI, AKIHIRO× KONDO, SHINICHI |
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| 著者所属(日) | ||||||
| 値 | 岐阜薬科大学/岐阜薬科大学/岐阜薬科大学 | |||||
| 著者所属(英) | ||||||
| 言語 | en | |||||
| 値 | Department of Pharmaceutical Physical Chemistry, Gifu Pharmaceutical University/Department of Pharmaceutical Physical Chemistry, Gifu Pharmaceutical University/Department of Pharmaceutical Physical Chemistry, Gifu Pharmaceutical University | |||||
| 抄録(英) | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | We have carried out the molecular orbital calculations supported by the modified MNDO methods (MNDO/H, Modified MNDO and Am1) to study the self-associations of formic acid, 2-pyridone and its tautomer, 2-pyridinol. The greater self-association energy of 2-pyridone than that of 2-pyridinol was shown in all the methods. The calculated self-association energies of formic acid and 2-pyridone by the MNDO/H method were well compatible with the experimental values. However, the difference in energy between two tautomers of 2-pyridone was too small to reproduce the experimentally known values. On the other hand, it was found that the Modified MNDO method was invalid for the doubly hydrogen-bonded systems. The AM1 method have been shown to give a proper account of the tautomeric features of 2-pyridone, although the calculated energies of hydrogen-bonding were only about a half the experimental values. | |||||
| 雑誌書誌ID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AN00053514 | |||||
| 書誌情報 |
岐阜藥科大學紀要 en : The annual proceedings of Gifu College of Pharmacy 巻 39, p. 49-54, 発行日 1990-06-30 |
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