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Valence XPS, IR, and C13 NMR spectral analysis of 6 polymers by quantum chemical calculations
https://doi.org/10.24517/00010557
https://doi.org/10.24517/0001055749221c7f-df3b-451a-b557-b8c752618f86
| 名前 / ファイル | ライセンス | アクション |
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SC-PR-IDA-T-20.pdf (1.1 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||
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| 公開日 | 2017-10-03 | |||||||||
| タイトル | ||||||||||
| タイトル | Valence XPS, IR, and C13 NMR spectral analysis of 6 polymers by quantum chemical calculations | |||||||||
| 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 | |||||||||
| ID登録 | ||||||||||
| ID登録 | 10.24517/00010557 | |||||||||
| ID登録タイプ | JaLC | |||||||||
| 著者 |
Endo, Kazunaka
× Endo, Kazunaka× Ida, Tomonori× Shimada, Shingo× Ortiz, Joseph Vincent× Deguchi, Kenzo× Shimizu, Tadashi× Yamada, Kazuhiko |
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| 著者別表示 |
遠藤, 一央
× 遠藤, 一央
× 井田, 朋智
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| 提供者所属 | ||||||||||
| 内容記述タイプ | Other | |||||||||
| 内容記述 | 金沢大学ナノマテリアル研究所 / 金沢大学理工研究域数物科学系 | |||||||||
| 書誌情報 |
Journal of Molecular Structure 巻 1027, p. 20-30, 発行日 2012-11-14 |
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| ISSN | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 0022-2860 | |||||||||
| NCID | ||||||||||
| 収録物識別子タイプ | NCID | |||||||||
| 収録物識別子 | AA00702852 | |||||||||
| DOI | ||||||||||
| 関連タイプ | isVersionOf | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | 10.1016/j.molstruc.2012.05.051 | |||||||||
| 出版者 | ||||||||||
| 出版者 | Elsevier B.V. | |||||||||
| 抄録 | ||||||||||
| 内容記述タイプ | Abstract | |||||||||
| 内容記述 | Valence XPS (VXPS), IR, and C13 NMR spectra of 6 polymers (PE, PS, PMMA, PET, Nylon6, PVC) have been analyzed using the model oligomers from B3LYP/6-31+G(d,p) basis calculations in GAUSSIAN 09. We simulated VXPS of the polymers by the negative of the orbital energies of the ground electronic state at the geometry-optimization of the model oligomers. The simulated VXPS spectra by B3LYP/6-31+G(d,p) basis level were compared with simulated spectra by calculations of SAOP method of ADF program. Simulated IR, and C13 NMR spectra of polymers were obtained from the other SCF calculations of B3LYP/6-31+G(d,p) basis using atomic coordinates of the model molecules at the geometry optimization, in order to gain the vibrational frequencies and nuclear magnetic shielding tensors, respectively. We have clarified the electronic states of the polymers from the good accordance of simulated VXPS, IR, and C13 NMR spectra of polymer models molecules with the experimental ones of the polymers. © 2012 Elsevier B.V.. | |||||||||
| 権利URI | ||||||||||
| 権利情報 | http://www.elsevier.com/locate/issn/00222860 | |||||||||
| 著者版フラグ | ||||||||||
| 出版タイプ | AM | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||
