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Theoretical study of NMR chemical shift induced by H/D isotope effect
https://doi.org/10.24517/00030452
https://doi.org/10.24517/00030452c881be17-427e-4c1f-86cc-6d2a5b13620e
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
HI-PR-SUGIMORI-K-2989.pdf (168.6 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||
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| 公開日 | 2017-10-05 | |||||||
| タイトル | ||||||||
| タイトル | Theoretical study of NMR chemical shift induced by H/D isotope effect | |||||||
| 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 | 10.24517/00030452 | |||||||
| ID登録タイプ | JaLC | |||||||
| 著者 |
Sugimori, Kimikazu
× Sugimori, Kimikazu× Kawabe, Hiroyuki |
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| 著者別表示 |
杉森, 公一
× 杉森, 公一
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| 書誌情報 |
International Journal of Quantum Chemistry 巻 110, 号 15, p. 2989-2995, 発行日 2010-12-01 |
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| ISSN | ||||||||
| 収録物識別子タイプ | ISSN | |||||||
| 収録物識別子 | 0020-7608 | |||||||
| NCID | ||||||||
| 収録物識別子タイプ | NCID | |||||||
| 収録物識別子 | AA00680884 | |||||||
| DOI | ||||||||
| 関連タイプ | isVersionOf | |||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | 10.1002/qua.22917 | |||||||
| 出版者 | ||||||||
| 出版者 | Wiley | |||||||
| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | The isotope effect induced by deuterium substituted species is observed in molecular properties, such as geometry, kinetics, and electronic state, of the molecules through nuclear-electron interaction. Theoretical considerations and experimental alignments have been studied by ab initio molecular orbital, density functional theory, and other empirical strategies. The Born-Oppenheimer approximation with nuclear vibrational wavefunction can treat isotope effect because nuclear mass effect account for the average istance of vibrational motion. In this study, we introduce Morse anharmonic oscillator model to calculate average internuclear distance of diatomic molecules having X-H bonding and X-D bonding. Morse parameters are determined by fitting to potential energy surface of molecular orbital and/or density functional calculations, and then the average distance are obtained as the expectation value of the analytical Morse vibrational wavefunction. Nuclear magnetic resonance shielding constants of the H/D isotopomer are calculated again on the average distance by using GIAO with B3LYP and CCSD calculation. © 2010 Wiley Periodicals, Inc. | |||||||
| 内容記述 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 研究者情報DB | |||||||
| 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 | |||||||
