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Photochemical Ring-...
Photochemical Ring-Opening Reaction of 1,3-Cyclohexadiene: the True Reactive State
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Travnikova, O. (author)
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Pitesa, T. (author)
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Ponzi, A. (author)
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Sapunar, M. (author)
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- Squibb, Richard J. (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU)
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Richter, R. (author)
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Finetti, P. (author)
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Di Fraia, M. (author)
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De Fanis, A. (author)
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Mahne, N. (author)
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Manfredda, M. (author)
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- Zhaunerchyk, Vitali (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU)
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Marchenko, T. (author)
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Guillemin, R. (author)
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Journel, L. (author)
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Prince, K. C. (author)
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Callegari, C. (author)
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Simon, M. (author)
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- Feifel, Raimund (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU)
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Decleva, P. (author)
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Doslic, N. (author)
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Piancastelli, M. N. (author)
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(creator_code:org_t)
- 2022-11-29
- 2022
- English.
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In: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 144:48, s. 21878-21886
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Abstract
Subject headings
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- The photochemically induced ring-opening isomeriza-tion reaction of 1,3-cyclohexadiene to 1,3,5-hexatriene is a textbook example of a pericyclic reaction and has been amply investigated with advanced spectroscopic techniques. The main open question has been the identification of the single reactive state which drives the process. The generally accepted description of the isomerization pathway starts with a valence excitation to the lowest lying bright state, followed by a passage through a conical intersection to the lowest lying doubly excited state, and finally a branching between either the return to the ground state of the cyclic molecule or the actual ring-opening reaction leading to the open-chain isomer. Here, in a joint experimental and computational effort, we demonstrate that the evolution of the excitation-deexcitation process is much more complex than that usually described. In particular, we show that an initially high-lying electronic state smoothly decreasing in energy along the reaction path plays a key role in the ring-opening reaction.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- resolved photoelectron-spectroscopy
- initio molecular-dynamics
- electronic-spectra
- quantum dynamics
- rydberg states
- photodissociation
- diarylethene
- hexatriene
- crystals
- valence
- Chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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To the university's database
- By the author/editor
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Travnikova, O.
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Pitesa, T.
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Ponzi, A.
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Sapunar, M.
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Squibb, Richard ...
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Richter, R.
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show more...
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Finetti, P.
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Di Fraia, M.
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De Fanis, A.
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Mahne, N.
-
Manfredda, M.
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Zhaunerchyk, Vit ...
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Marchenko, T.
-
Guillemin, R.
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Journel, L.
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Prince, K. C.
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Callegari, C.
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Simon, M.
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Feifel, Raimund
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Decleva, P.
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Doslic, N.
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Piancastelli, M. ...
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
- Articles in the publication
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Journal of the A ...
- By the university
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University of Gothenburg