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Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin

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Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin.htm (413bytes)
Date
2012-09-11
Author
Chen, Xing
Tian, Guangjun
Rinkevicius, Zilvinas
Vahtras, Olav
Cao, Zexing
曹泽星
Agren, Hans
Luo, Yi
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  • 化学化工-已发表论文 [14469]
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Abstract
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. (C) 2012 Elsevier B.V. All rights reserved.
Citation
CHEMICAL PHYSICS,2012(405):40-45
URI
http://dx.doi.org/10.1016/j.chemphys.2012.06.004
WOS:000308720500007
https://dspace.xmu.edu.cn/handle/2288/14612

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