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Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (58 views)

Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F

Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.

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 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. The differences between observed and simulated spectra are discussed. © 2012 the Owner Societies.

Affiliations ▼
*** IBB - CNR Affiliation

Department of Chemistry, Humboldt-Universität zu Berlin, Brook-Taylor-Strasse 2, 12489 Berlin, Germany

CNR-Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini (IBB-CNR), Via Mezzocannone 16, 80134 Napoli, Italy

Scuola Normale Superiore, piazza dei Cavalieri 7, 56126 Pisa, Italy

IFN-CNR, Dipartimento di Fisica, Politecnico di Milano, p.zza Leonardo da Vinci 32, 20133 Milano, Italy

Details ▼
Impact factor: 3.829, 5-year impact factor: 3.976

Paper type: Journal Article,

Keywords: 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

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