F. Ogliaro, S. Wilsey, M. Bearpark
Mar 10, 2006
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Journal
Molecular Physics
Abstract
We report here a CASSCF computational investigation of the photochemistry of the S 1 state of 1-phenyl-1,3-butadiene (PB). Our main objective is to determine whether the photochemistry of PB can be rationalized on the basis of the photochemistry of the isolated butadiene and benzene chromophores, or whether there exists an intrinsic coupling between the two chromophores. Based on our findings, we revisit the experimental observations of Song and co-workers [J. W. Buma, B. E. Kohler, J. M. Nuss, T. A. Shaler, and F. Song, J. Chem. Phys. 96, 4860 (1992)] and show that PB deactivates by a mixture of fluorescence and radiationless S 1 → S 0 (via conical intersection) decay processes.