Ultrafast Ring Closure Reaction of Gaseous cis-Stilbene from S1(ππ)
cis-Stilbene (cis-St) is a well-known benchmark system for cis–trans photoisomerization. cis-St also produces 4a,4b-dihydrophenanthrene (DHP) in solution with a quantum yield of less than 0.19. The ring closure reaction, however, has never been identified for gaseous cis-St, and a recent computation...
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| Veröffentlicht in: | Journal of the American Chemical Society 2023-02, Vol.145 (6), p.3283-3288 |
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| container_title | Journal of the American Chemical Society |
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| creator | Karashima, Shutaro Miao, Xincheng Kanayama, Akio Yamamoto, Yo-ichi Nishitani, Junichi Kavka, Nikita Mitric, Roland Suzuki, Toshinori |
| description | cis-Stilbene (cis-St) is a well-known benchmark system for cis–trans photoisomerization. cis-St also produces 4a,4b-dihydrophenanthrene (DHP) in solution with a quantum yield of less than 0.19. The ring closure reaction, however, has never been identified for gaseous cis-St, and a recent computational simulation predicted the quantum yield of DHP to be only 0.04. In the present study, we identified an ultrafast ring closure reaction of gaseous cis-St for the first time using extreme ultraviolet time-resolved photoelectron spectroscopy. Surface hopping trajectory calculations at the SA3-XMS-CASPT2(2,2) level of theory reproduce the features of the observed time-resolved photoelectron spectra and predict the cis-St:DHP:trans-St branching ratio to be 0.55:0.41:0.04, in contrast with previous estimates. The results indicate that photoexcited cis-St favors ring closure over cis–trans isomerization under the isolated condition. |
| doi_str_mv | 10.1021/jacs.2c12266 |
| format | Article |
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The ring closure reaction, however, has never been identified for gaseous cis-St, and a recent computational simulation predicted the quantum yield of DHP to be only 0.04. In the present study, we identified an ultrafast ring closure reaction of gaseous cis-St for the first time using extreme ultraviolet time-resolved photoelectron spectroscopy. Surface hopping trajectory calculations at the SA3-XMS-CASPT2(2,2) level of theory reproduce the features of the observed time-resolved photoelectron spectra and predict the cis-St:DHP:trans-St branching ratio to be 0.55:0.41:0.04, in contrast with previous estimates. The results indicate that photoexcited cis-St favors ring closure over cis–trans isomerization under the isolated condition.</description><identifier>ISSN: 0002-7863</identifier><identifier>EISSN: 1520-5126</identifier><identifier>DOI: 10.1021/jacs.2c12266</identifier><language>eng</language><publisher>American Chemical Society</publisher><ispartof>Journal of the American Chemical Society, 2023-02, Vol.145 (6), p.3283-3288</ispartof><rights>2023 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0002-4941-0436 ; 0000-0002-4603-9168 ; 0000-0002-9155-0950</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jacs.2c12266$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jacs.2c12266$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,27053,27901,27902,56713,56763</link.rule.ids></links><search><creatorcontrib>Karashima, Shutaro</creatorcontrib><creatorcontrib>Miao, Xincheng</creatorcontrib><creatorcontrib>Kanayama, Akio</creatorcontrib><creatorcontrib>Yamamoto, Yo-ichi</creatorcontrib><creatorcontrib>Nishitani, Junichi</creatorcontrib><creatorcontrib>Kavka, Nikita</creatorcontrib><creatorcontrib>Mitric, Roland</creatorcontrib><creatorcontrib>Suzuki, Toshinori</creatorcontrib><title>Ultrafast Ring Closure Reaction of Gaseous cis-Stilbene from S1(ππ)</title><title>Journal of the American Chemical Society</title><addtitle>J. Am. Chem. Soc</addtitle><description>cis-Stilbene (cis-St) is a well-known benchmark system for cis–trans photoisomerization. cis-St also produces 4a,4b-dihydrophenanthrene (DHP) in solution with a quantum yield of less than 0.19. The ring closure reaction, however, has never been identified for gaseous cis-St, and a recent computational simulation predicted the quantum yield of DHP to be only 0.04. In the present study, we identified an ultrafast ring closure reaction of gaseous cis-St for the first time using extreme ultraviolet time-resolved photoelectron spectroscopy. Surface hopping trajectory calculations at the SA3-XMS-CASPT2(2,2) level of theory reproduce the features of the observed time-resolved photoelectron spectra and predict the cis-St:DHP:trans-St branching ratio to be 0.55:0.41:0.04, in contrast with previous estimates. 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Am. Chem. Soc</addtitle><date>2023-02-15</date><risdate>2023</risdate><volume>145</volume><issue>6</issue><spage>3283</spage><epage>3288</epage><pages>3283-3288</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><abstract>cis-Stilbene (cis-St) is a well-known benchmark system for cis–trans photoisomerization. cis-St also produces 4a,4b-dihydrophenanthrene (DHP) in solution with a quantum yield of less than 0.19. The ring closure reaction, however, has never been identified for gaseous cis-St, and a recent computational simulation predicted the quantum yield of DHP to be only 0.04. In the present study, we identified an ultrafast ring closure reaction of gaseous cis-St for the first time using extreme ultraviolet time-resolved photoelectron spectroscopy. Surface hopping trajectory calculations at the SA3-XMS-CASPT2(2,2) level of theory reproduce the features of the observed time-resolved photoelectron spectra and predict the cis-St:DHP:trans-St branching ratio to be 0.55:0.41:0.04, in contrast with previous estimates. The results indicate that photoexcited cis-St favors ring closure over cis–trans isomerization under the isolated condition.</abstract><pub>American Chemical Society</pub><doi>10.1021/jacs.2c12266</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0002-4941-0436</orcidid><orcidid>https://orcid.org/0000-0002-4603-9168</orcidid><orcidid>https://orcid.org/0000-0002-9155-0950</orcidid></addata></record> |
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| title | Ultrafast Ring Closure Reaction of Gaseous cis-Stilbene from S1(ππ) |
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