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The Study of HOMO Energy for Showing the Basicity and the n(C=O) Stretching Bands Obtained by the Semi-empirical and ab initio Methods in Phosphorus Ylides
https://sucra.repo.nii.ac.jp/records/12539
https://sucra.repo.nii.ac.jp/records/1253982f2dea5-f019-4cfb-b1cc-03d38cd08fc2
名前 / ファイル | ライセンス | アクション |
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A1002098.pdf (190.4 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2007-03-09 | |||||
タイトル | ||||||
タイトル | The Study of HOMO Energy for Showing the Basicity and the n(C=O) Stretching Bands Obtained by the Semi-empirical and ab initio Methods in Phosphorus Ylides | |||||
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 | journal article | |||||
タイトル(別言語) | ||||||
その他のタイトル | リンイリド類において半経験法及びab initio法によって得られる「塩基性度を示すためのHOMOエネルギー」及び「n(C=O)伸縮振動」に関する研究 | |||||
著者 |
時田, 澄男
× 時田, 澄男 |
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著者 ローマ字 | ||||||
Tokita, Sumio | ||||||
著者 ローマ字 | ||||||
Mitomo, Shun-ichi | ||||||
著者 ローマ字 | ||||||
Seno, Manabu | ||||||
著者 所属 | ||||||
埼玉大学大学院理工学研究科 | ||||||
著者 所属(別言語) | ||||||
Graduate School of Science and Engineering, Saitama University | ||||||
書誌情報 |
Journal of Computer Chemistry, Japan 巻 4, 号 2, p. 59-68, 発行日 2005 |
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年月次 | ||||||
2005 | ||||||
出版者名 | ||||||
出版者 | 日本コンピュータ化学会 | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 13471767 | |||||
関連サイト | ||||||
内容記述タイプ | Other | |||||
内容記述 | http://www.sccj.net/ | http://www.sccj.net/ | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Relationships between the HOMO energy, the ?(C=O) stretching band, basicity(pKa), and ?(p) in phosphorus ylides have been studied. A linear relationship between the HOMO energies obtained by the AM1, HF/3-21G, and HF/6-31G methods and pKa was found. The same linear relationship was found between the HOMO energies obtained by these methods and ?(p)(indicated p-position). Thus, the HOMO energy can be adopted instead of pKa and ?(p) for choosing the ylide as the donor in organic reactions. In addition, a linear relationship between the ? (C=O) stretching bands obtained by these methods and the parameters described above was found. Hence, as for the electron donation of the ylide, it is noted that the HOMO energy can be used instead of pKa as a new method for showing the basicity of ylides. Furthermore, the ?(C=O) stretching bands obtained by these methods can be estimated by the HOMO energy obtained by the same methods. | |||||
注記 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Copyright 2005 Society of Computer Chemistry,Japan.This paper was published in "Sumio. Tokita, J.Comput. Chem. Jpn., 4(2), 59-68, 2005. The internet address of the above Journal is as follows: http://www.sccj.net/ | |||||
資源タイプ | ||||||
内容記述タイプ | Other | |||||
内容記述 | text | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | application/pdf | |||||
作成日 | ||||||
日付 | 2007-03-05 | |||||
日付タイプ | Created | |||||
アイテムID | ||||||
A1002098 |