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Competition between...
Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives
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- Schalk, Oliver (author)
- Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, 106 91 Stockholm, Sweden; Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark
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- Galiana, Joachim (author)
- Uppsala universitet,Teoretisk kemi,Department of Chemistry, École normale supérieure de Lyon, 69342 Lyon, France
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- Geng, Ting (author)
- Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden,Department of Physics, AlbaNova University Center, Stockholm University, 106 91 Stockholm, Sweden
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- Larsson, Tobias (author)
- Uppsala universitet,Teoretisk kemi
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- Thomas, Richard D. (author)
- Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, 106 91 Stockholm, Sweden
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Galvan, Ignacio Fdez. (author)
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- Hansson, Tony (author)
- Stockholms universitet,Fysikum,Department of Physics, AlbaNova University Center, Stockholm University, 106 91 Stockholm, Sweden
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- Vacher, Morgane (author)
- Uppsala universitet,Teoretisk kemi,Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 44300 Nantes, France
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- Fernández Galván, Ignacio, 1977- (author)
- Uppsala universitet,Organisk kemi,Teoretisk kemi
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(creator_code:org_t)
- AIP Publishing, 2020
- 2020
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 152:6
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- The influence of ring-puckering on the light-induced ring-opening dynamics of heterocyclic compounds was studied on the sample 5-membered ring molecules gamma-valerolactone and 5H-furan-2-one using time-resolved photoelectron spectroscopy and ab initio molecular dynamics simulations. In gamma-valerolactone, ring-puckering is not a viable relaxation channel and the only available reaction pathway is ring-opening, which occurs within one vibrational period along the C-O bond. In 5H-furan-2-one, the C = C double bond in the ring allows for ring-puckering which slows down the ring-opening process by about 150 fs while only marginally reducing its quantum yield. This demonstrates that ring-puckering is an ultrafast process, which is directly accessible upon excitation and which spreads the excited state wave packet quickly enough to influence even the outcome of an otherwise expectedly direct ring-opening reaction.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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