Journal
CHEMICAL PHYSICS
Volume 405, Issue -, Pages 40-45Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2012.06.004
Keywords
Vibronically resolved spectra; Simulation; alpha-Santonin; Spectral assignment
Funding
- National Science Foundation of China [21133007]
- Ministry of Science and Technology [2011CB808504]
- Swedish Infrastructure Committee (SNIC) [SNIC 014/10-30]
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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.
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