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Electron density studies of porphyrins and phthalocyanines. IV. Electron density distribution in crystals of (meso-tetraphenylporphinato) iron(II)
https://nitech.repo.nii.ac.jp/records/3860
https://nitech.repo.nii.ac.jp/records/3860a409e0ba-2b88-4355-a798-ea489d649475
| 名前 / ファイル | ライセンス | アクション |
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本文_fulltext (723.6 kB)
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Copyright (1986) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.The following article appeared in Journal of Chemical Physic, 84(12), pp.6969- 6978 ; 1986 and may be found at http://link.aip.org/link/?jcp/84/6969
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||||||||
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| 公開日 | 2012-11-06 | |||||||||||||||||
| タイトル | ||||||||||||||||||
| タイトル | Electron density studies of porphyrins and phthalocyanines. IV. Electron density distribution in crystals of (meso-tetraphenylporphinato) iron(II) | |||||||||||||||||
| 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 | journal article | |||||||||||||||||
| 著者 |
Tanaka, Kiyoaki
× Tanaka, Kiyoaki
× Elkaim, E.
× Li, Liang
× Jue, Zhu Nai
× Coppens, P.
× Landrum, J.
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| 著者別名 | ||||||||||||||||||
| 姓名 | 田中, 清明 | |||||||||||||||||
| 書誌情報 |
en : Journal of Chemical Physics 巻 84, 号 12, p. 6969-6978, 発行日 1986-06-15 |
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| 出版者 | ||||||||||||||||||
| 出版者 | American Institute of Physics | |||||||||||||||||
| 言語 | en | |||||||||||||||||
| ISSN | ||||||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||||||
| 収録物識別子 | 0021-9606 | |||||||||||||||||
| item_10001_source_id_32 | ||||||||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||||||||
| 収録物識別子 | AA00694991 | |||||||||||||||||
| 出版タイプ | ||||||||||||||||||
| 出版タイプ | VoR | |||||||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||||||||
| 内容記述 | ||||||||||||||||||
| 内容記述タイプ | Other | |||||||||||||||||
| 内容記述 | The electron density distribution in crystals of (meso‐tetraphenylporphinato)iron(II) has been analyzed using accurate x‐ray diffraction data collected at 120 K. The structural results are in agreement with those of the room temperature study. Theoretical calculations predict several different ground states for the complex and in particular support the 3A2g and the 3EgA states. The experimental electron density distribution shows large peaks above and below the iron atom which would not be present for a 3EgA ground state. Comparison with Mossbauer quadrupole splittings and the result of the aspherical atom refinement indicate that the axial peaks may be systematically too high in this acentric crystal structure. Nevertheless, it is concluded that their presence indicates a relatively small contribution of the 3EgA state to the ground state of the complex. This implies that the ground state of FeTPP is different from that of iron(II)phthalocyanine in the crystal. A significant population of electrons is found in the dx2-y2 orbital which is mainly attributed to σ donation of electrons from the porphyrin ligand. | |||||||||||||||||
| 言語 | en | |||||||||||||||||
