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- W2020560197 abstract "The photoisomerisation of 1,1′-diethyl-2,2′-pyridocyanine, regarded by Brooker as the simplest cyanine, is examined in methanol by time-resolved experiments and PCM/TD-CAM-B3LYP calculations. Femtosecond transient absorption, fluorescence upconversion, and stimulated Raman scattering, all with broadband coverage, provide a panoramic view of the photoreaction. On the computational side, evolving distributions on an S1 minimum-energy path are obtained by solving the Smoluchowski equation for drift and diffusion of torsional motion. Absorption and fluorescence bandshapes are calculated and compared to the observations; near-quantitative agreement implies that the entire S1 path has been observed. Most importantly the global S1 minimum, i.e. the perpendicular “phantom state” P*, can be identified and characterized in this way. Internal conversion of P* (3.7 ps), assisted by solvent equilibration, leads to the hot ground state. Within 5 ps, vibrational bands of cis and trans isomers are recognized with the help of calculated Raman spectra. The differences between observed and simulated spectra are discussed." @default.
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- W2020560197 date "2012-01-01" @default.
- W2020560197 modified "2023-09-30" @default.
- W2020560197 title "Barrierless photoisomerisation of the “simplest cyanine”: Joining computational and femtosecond optical spectroscopies to trace the full reaction path" @default.
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- W2020560197 doi "https://doi.org/10.1039/c2cp41522d" @default.
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