| 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 |
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|
タイトル |
Experimental and theoretical study on the excited-state dynamics of ortho-, meta-, and para-methoxy methylcinnamate |
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言語 |
en |
| 作成者 |
Miyazaki, Yasunori
Yamamoto, Kanji
Aoki, Jun
Ikeda, Toshiaki
Inokuchi, Yoshiya
Ehara, Masahiro
Ebata, Takayuki
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| アクセス権 |
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アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利情報 |
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権利情報 |
Copyright (c) 2014 AIP Publishing LLC. |
| 主題 |
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主題Scheme |
NDC |
|
主題 |
430 |
| 内容記述 |
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内容記述 |
The S1 state dynamics of methoxy methylcinnamate (MMC) has been investigated under supersonic jet-cooled conditions. The vibrationally resolved S1-S0 absorption spectrum was recorded by laser induced fluorescence and mass-resolved resonant two-photon ionization spectroscopy and separated into conformers by UV-UV hole-burning (UV-UV HB) spectroscopy. The S1 lifetime measurements revealed different dynamics of para-methoxy methylcinnamate from ortho-methoxy methylcinnamate and meta-methoxy methylcinnamate (hereafter, abbreviated as p-, o-, and m-MMCs, respectively). The lifetimes of o-MMC and m-MMC are on the nanosecond time scale and exhibit little tendency of excess energy dependence. On the other hand, p-MMC decays much faster and its lifetime is conformer and excess energy dependent. In addition, the p-MMC-H2O complex was studied to explore the effect of hydration on the S1 state dynamics of p-MMC, and it was found that the hydration significantly accelerates the nonradiative decay. Quantum chemical calculation was employed to search the major decay route from S1(ππ*) for three MMCs and p-MMC-H2O in terms of (i) trans → cis isomerization and (ii) internal conversion to the 1nπ* state. In o-MMC and m-MMC, the large energy barrier is created for the nonradiative decay along (i) the double-bond twisting coordinate (～1000 cm-1) in S1 as well as (ii) the linear interpolating internal coordinate (～1000 cm-1) from S1 to 1nπ? states. The calculation on p-MMC decay dynamics suggests that both (i) and (ii) are available due to small energy barrier, i.e., 160 cm-1 by the double-bond twisting and 390 cm-1 by the potential energy crossing. The hydration of p-MMC raises the energy barrier of the IC route to the S1/1nπ* conical intersection, convincing that the direct isomerization is more likely to occur. |
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言語 |
en |
| 出版者 |
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出版者 |
American Institute of Physics |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 出版タイプ |
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出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 関連情報 |
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識別子タイプ |
DOI |
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関連識別子 |
10.1063/1.4904268 |
| 関連情報 |
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|
関連タイプ |
isVersionOf |
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|
識別子タイプ |
DOI |
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|
関連識別子 |
http://dx.doi.org/10.1063/1.4904268 |
| 収録物識別子 |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
0021-9606 |
| 開始ページ |
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|
開始ページ |
244313-1 |
| 書誌情報 |
The Journal of Chemical Physics
The Journal of Chemical Physics
巻 141,
p. 244313-1-244313-12,
発行日 2014-12-31
|
| 旧ID |
37656 |
JChemPhys_2014_141_244313.pdf (2.7 MB)
