Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin
2012 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 405, 40-45 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2012. Vol. 405, 40-45 p.
Vibronically resolved spectra, Simulation, alpha-Santonin, Spectral assignment
IdentifiersURN: urn:nbn:se:kth:diva-52822DOI: 10.1016/j.chemphys.2012.06.004ISI: 000308720500007ScopusID: 2-s2.0-84866059119OAI: oai:DiVA.org:kth-52822DiVA: diva2:467789
FunderSwedish e‐Science Research Center
QC 20121008. Updated from manuscript to article in journal.2011-12-192011-12-192012-10-08Bibliographically approved