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dc.contributor.authorChen, Xing
dc.contributor.authorTian, Guangjun
dc.contributor.authorRinkevicius, Zilvinas
dc.contributor.authorVahtras, Olav
dc.contributor.authorCao, Zexing
dc.contributor.author曹泽星
dc.contributor.authorAgren, Hans
dc.contributor.authorLuo, Yi
dc.date.accessioned2013-01-21T07:59:41Z
dc.date.available2013-01-21T07:59:41Z
dc.date.issued2012-09-11
dc.identifier.citationCHEMICAL PHYSICS,2012(405):40-45zh_CN
dc.identifier.issn0301-0104
dc.identifier.urihttp://dx.doi.org/10.1016/j.chemphys.2012.06.004
dc.identifier.uriWOS:000308720500007
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/14612
dc.description.abstractThe 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.zh_CN
dc.description.sponsorshipNational Science Foundation of China [21133007]; Ministry of Science and Technology [2011CB808504]; Swedish Infrastructure Committee (SNIC) [SNIC 014/10-30]zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.subjectVibronically resolved spectrazh_CN
dc.subjectSimulationzh_CN
dc.subjectalpha-Santoninzh_CN
dc.subjectSpectral assignmentzh_CN
dc.titleSpectral character of intermediate state in solid-state photoarrangement of alpha-santoninzh_CN
dc.typeArticlezh_CN


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