Photochem Photobiol Sci 2005 Jun 11;4(6):463-8. Epub 2005 May 11.
Faculty of Chemistry, A. Mickiewicz University, Grunwaldzka 6, 660-780 Poznań, Poland.
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J Am Chem Soc 2002 Jun;124(24):7226-34
Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus, Ohio 43210, USA.
As a model for riboflavin, lumiflavin was investigated using density functional theory methods (B3LYP/6-31G* and B3LYP/6-31+G**) with regard to the proposed cascade of intermediates formed after excitation to the triplet state, followed by electron-transfer, proton-transfer, and radical[bond]radical coupling reactions. The excited triplet state of the flavin is predicted to be 42 kcal/mol higher in energy than the singlet ground state, and the pi radical anion lies 45.1 kcal/mol lower in energy than the ground-state flavin and a free electron in the gas phase. Read More
J Phys Chem A 2006 Dec;110(50):13584-90
Instituto de Ciencia Molecular, Universitat de València, Apartado 22085, ES-46071 Valencia, Spain.
The electronic singlet-singlet and singlet-triplet electronic transitions of the isoalloxazine ring of the flavin core are studied using second-order perturbation theory within the framework of the CASPT2//CASSCF protocol. The main features of the absorption spectrum are computed at 3.09, 4. Read More
J Phys Chem A 2010 Jan;114(3):1457-73
Department of Chemistry and Biochemistry, University of Colorado, 215 UCB, Boulder, Colorado 80309-0215, USA.
Single crystal molecular structure and solution photophysical properties are reported for 1,3-diphenylisobenzofuran (1), of interest as a model compound in studies of singlet fission. For the ground state of 1 and of its radical cation (1(+*)) and anion (1(-*)), we report the UV-visible absorption spectra, and for neutral 1, also the magnetic circular dichroism (MCD) and the decomposition of the absorption spectrum into purely polarized components, deduced from fluorescence polarization. These results were used to identify a series of singlet excited states. Read More
Photochem Photobiol Sci 2005 Jun 11;4(6):469-80. Epub 2005 May 11.
Department of Chemistry, University of Ioannina, 451 10 Ioannina, Greece.
The photochemistry of three structurally very similar triphenylmethylsilanes 1, 2, 3 [p-X-C(6)H(4)-CPh(2)-SiMe(3): X = PhCO, 1; H, ; Ph(OCH(2)CH(2)O)C, 3] is described by means of 248 and 308 nm nanosecond laser flash photolysis (ns-LFP), femtosecond LFP, EPR spectroscopy, emission spectroscopy (fluorescence, phosphorescence), ns-pulse radiolysis (ns-PR), photoproduct analysis studies in MeCN, and X-ray crystallographic analysis of the two key-compounds 1 and 2. The photochemical behavior of 1, 2 and 3 is discussed and compared with that of a fourth one, 4, bearing on the p-position an amino group (X = Me(2)N) and whose detailed photochemistry we reported earlier (J. Org. Read More