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Spectral character ...
Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin
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- Chen, Xing (författare)
- KTH,Teoretisk kemi och biologi
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- Tian, Guangjun (författare)
- KTH,Teoretisk kemi och biologi
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- Rinkevicius, Zilvinas (författare)
- KTH,Teoretisk kemi och biologi,Swedish E-Science Research Center (SeRC)
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- Vahtras, Olav (författare)
- KTH,Teoretisk kemi och biologi
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- Cao, Zexing (författare)
- Department of Chemistry, Xiamen Univeristy
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- Ågren, Hans (författare)
- KTH,Teoretisk kemi och biologi
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- Luo, Yi (författare)
- KTH,Teoretisk kemi och biologi
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(creator_code:org_t)
- Elsevier BV, 2012
- 2012
- Engelska.
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Ingår i: Chemical Physics. - : Elsevier BV. - 0301-0104 .- 1873-4421. ; 405, s. 40-45
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The vibronically resolved spectra of an intermediate and a product involved in the photoreaction of alpha-santonin have been explored by the density functional theory and the post-SCF methodologies, and a detailed comparison of theory with experiment was conducted to obtain reliable assignments to the observed spectra. The predicted emission energies of photosantonic acid and a topochemical product are found to match with the experimental values reasonably. The further calculations manifest that the absorption spectrum of photosantonic acid exhibits vibrationally resolved features, while the absorption band of topochemical product without vibrational resolution is opposite to the experimental observation. These new computational findings lead to a revised assignment to the observed bands and provide a basis for experimentalists to draw a convinced reaction mechanism for the alpha-santonin photorearrangement.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Vibronically resolved spectra
- Simulation
- alpha-Santonin
- Spectral assignment
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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