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環状[8]phenyleneのC-C結合距離,電子スペクトルおよび磁化率の計算
https://tohoku-mpu.repo.nii.ac.jp/records/199
https://tohoku-mpu.repo.nii.ac.jp/records/199328f3df7-8e3a-4b02-b4cd-8d3ca05dc2d5
名前 / ファイル | ライセンス | アクション |
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KJ00004687285 (201.6 kB)
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Item type | 紀要論文(ELS) / Departmental Bulletin Paper(1) | |||||||||||
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公開日 | 2006-12-01 | |||||||||||
タイトル | ||||||||||||
言語 | ja | |||||||||||
タイトル | 環状[8]phenyleneのC-C結合距離,電子スペクトルおよび磁化率の計算 | |||||||||||
タイトル | ||||||||||||
言語 | en | |||||||||||
タイトル | Calculations of C-C Bond Lengths, Electronic Spectrum and Magnetic Susceptibility of Circular [8]Phenylene | |||||||||||
言語 | ||||||||||||
言語 | jpn | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | circular [8]phenylene | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | magnetic susceptibility | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | geometrical structure | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | electronic spectrum | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | semiempirical MO method | |||||||||||
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 | |||||||||||
著者名 |
片岡, 正浩
× 片岡, 正浩
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抄録 | ||||||||||||
内容記述タイプ | Abstract | |||||||||||
内容記述 | C-C bond lengths of circular [8]phenylene have been optimized by the Pariser-Parr-Pople-type SCF MO method with a variable bond-length technique. It is found that this [8]phenylene has delocalized six-membered rings and bond-alternated ones. In the molecule, the central six-membered rings are calculated to have delocalized structures. The other six-membered rings have bond alternations. Calculation of magnetic susceptibility predicts that the molecule is weakly diamagnetic. From the viewpoint of magnetic susceptibility, it is expected that the molecule is weakly aromatic or nonaromatic. The electronic spectrum of the molecule has also been calculated. | |||||||||||
言語 | en | |||||||||||
書誌情報 |
ja : 東北薬科大学研究誌 en : Journal of Tohoku Pharmaceutical University 号 53, p. 125-127, 発行日 2006-12 |
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雑誌書誌ID | ||||||||||||
収録物識別子タイプ | NCID | |||||||||||
収録物識別子 | AA1149311X |