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Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data
https://repo.qst.go.jp/records/49152
https://repo.qst.go.jp/records/49152f0c676c9-10ba-4960-8a14-e4fe37186437
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2018-08-29 | |||||
| タイトル | ||||||
| タイトル | Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data | |||||
| 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 | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
田代, 孝二
× 田代, 孝二× 日下, 勝弘× 細谷, 孝明× 大原, 高志× 塙坂, 真× 吉澤, 功徳× 山元, 博子× 新村, 信雄× 田中 伊知朗× 栗原, 和男× 黒木, 良太× 玉田, 太郎× 栗原 和男× 玉田 太郎 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The crystal structure of polydiacetylene giant single crystal has been analyzed on the basis of the two different methods of wide-angle neutron diffraction and X-ray diffraction. The X-ray result gives us the total electron density distribution [ρ(x)] of polymer chain. The neutron result tells the positions of atomic nuclei, which can allow us to speculate the electron density distributions [ρ0(x)] around the nonbonded isolated atoms. As a result, the so-called bonded (or deformed) electron density Δρ(x) [≡ ρ(x) − ρ0(x) = ρX(x) − ρN(x)], i.e., the electron density distribution due to the conjugation among the covalently bonded atoms along the polymer chain, can be estimated using the two information obtained by the X-ray and neutron data analyses (the so-called X-ray−neutron subtraction (X−N) method). The present report is the first example of the application of X−N method to the synthetic polymer species. The Δρ(x) derived for polydiacetylene was found similar to that of the low-molecular-weight model compound having the similar electronically conjugated chemical formula. The Δρ(x) was calculated by the density functional theory, which was in a good agreement with the experimental result qualitatively. |
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| 書誌情報 |
Macromolecules 巻 51, 号 11, p. 3911-3922, 発行日 2018-05 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0024-9297 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1021/acs.macromol.8b00650 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://pubs.acs.org/doi/10.1021/acs.macromol.8b00650 | |||||
| 関連名称 | https://pubs.acs.org/doi/10.1021/acs.macromol.8b00650 | |||||
