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Structure and hydrogen-bonding ability of estrogens studied in the gas phase
https://hiroshima.repo.nii.ac.jp/records/2007489
https://hiroshima.repo.nii.ac.jp/records/2007489a8af6f50-c614-4913-9d40-d34140b76912
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JPhysChemA_2013_117_13543.pdf (1.9 MB)
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| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Structure and hydrogen-bonding ability of estrogens studied in the gas phase | |||||||||||
| 言語 | en | |||||||||||
| 作成者 |
Morishima, Fumiya
× Morishima, Fumiya
× Inokuchi, Yoshiya
× Ebata, Takayuki
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| アクセス権 | ||||||||||||
| アクセス権 | open access | |||||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||||
| 権利情報 | ||||||||||||
| 権利情報 | Copyright (c) 2013 American Chemical Society | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | NDC | |||||||||||
| 主題 | 430 | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | The structures of estrogens (estrone, β-estradiol, estriol) and their 1:1 hydrogen-bonded (hydrated) clusters with water formed in supersonic jets have been investigated by various laser spectroscopic methods and quantum chemical calculations. In the S1-S0 electronic spectra, all the three species exhibit the band origin in the 35050－35200 cm-1 region. By applying ultraviolet-ultraviolet hole-burning (UV-UV HB) spectroscopy, two conformers, four conformers and eight conformers, arising from different orientation of OH group(s) in the A-ring and D-ring, were are identified for estrone, β-estradiol, and estriol, respectively. The Infrared-ultraviolet double resonance (IR-UV DR) spectra in the OH stretching vibration were observed to discriminate different conformers of the D-ring OH for β-estradiol and estriol, and it is suggested that in estriol only the intramolecular hydrogen bonded conformer exists in the jet. For the 1:1 hydrated cluster of estrogens, the S1-S0 electronic transition energy is quite different depending on whether the water molecule is bound to A-ring OH or D-ring OH. It is found that the water molecule prefers to form an H-bond to the A-ring OH for estrone and β-estradiol due to the higher acidity of phenolic OH than that of the alcoholic OH. On the other hand, in estriol the water molecule prefers to be bound to the D-ring OH due to the formation of a stable ring-structure H-bonding network with two OH groups. From these results, we conclude that estriol has a hydrogen bonding ability quite different from that of β-estradiol although their difference is just only one substituent. | |||||||||||
| 言語 | en | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | This is a preprint of an article published by American Chemical Society in Journal of Physical Chemistry A, 2013, available online: http://pubs.acs.org/doi/abs/10.1021/jp407438j. | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | American Chemical Society | |||||||||||
| 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 | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | AO | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_b1a7d7d4d402bcce | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | 10.1021/jp407438j | |||||||||||
| 関連情報 | ||||||||||||
| 関連タイプ | isVersionOf | |||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.1021/jp407438j | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | PMID | |||||||||||
| 関連識別子 | 24131263 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 1089-5639 | |||||||||||
| 開始ページ | ||||||||||||
| 開始ページ | 13543 | |||||||||||
| 書誌情報 |
Journal of Physical Chemistry A Journal of Physical Chemistry A 巻 117, 号 50, p. 13543-13555, 発行日 2013-12-09 |
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| 旧ID | 37980 | |||||||||||
