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 Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (91 visite) Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364. Tipo di articolo: Journal Article, Impact factor: 3.829 Impact factor a 5 anni: 3.976 Parole chiave: Pseudoisocyanin, Quinoline Derivative, Absorption, Article, Chemistry, Diffusion, Isomerism, Quantum Theory, Raman Spectrometry, Thermodynamics, Spectrum Analysis, Time Factors, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84866433095&partnerID=40&md5=09a8bcc8eff38dae0b4cfbe03d8f333e 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 S 1 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. 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