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	Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin
	Chen, Xing ; Tian, Guangjun ; Rinkevicius, Zilvinas ; Vahtras, Olav ; Cao, Zexing ; Cao ZX(曹泽星) ; Agren, Hans ; Luo, Yi
	2012-09-11
关键词	Vibronically resolved spectra Simulation alpha-Santonin Spectral assignment
英文摘要	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.; National Science Foundation of China [21133007]; Ministry of Science and Technology [2011CB808504]; Swedish Infrastructure Committee (SNIC) [SNIC 014/10-30]
语种	英语
出版者	ELSEVIER SCIENCE BV
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1016/j.chemphys.2012.06.004]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Chen, Xing,Tian, Guangjun,Rinkevicius, Zilvinas,et al. Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin[J],2012.
APA	Chen, Xing.,Tian, Guangjun.,Rinkevicius, Zilvinas.,Vahtras, Olav.,Cao, Zexing.,...&Luo, Yi.(2012).Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin..
MLA	Chen, Xing,et al."Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin".(2012).

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