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 Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (115 visite) J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512. Tipo di articolo: Abstract, Conference, Research Support, Non-U. S. Gov'T, Impact factor: 3.166 Impact factor a 5 anni: 3.142 Parole chiave: Absorption Spectroscopy, Electric Excitation, Fluorescence, Ground State, Isomerization, Probability Density Function, Density Functional Theory, Fluorescence Upconversion, Photoisomers, Wavelength, Molecular Dynamics, Diethyl 2, Thiacyanine, -Diethyl-2, -Thiacyanine, 5 Fluoro 2 Thiocytosine, 5-Fluoro-2-Thiocytosine, Carbocyanine, Drug Derivative, Ethylene Glycol, Methanol, Anisotropy, Article, Chemical Structure, Chemistry, Computer Program, Conformation, Laser, Light, Methodology, Photochemistry, Spectrophotometry, Temperature, Thermodynamics, Models, Molecular Conformation, Software, Time Factors, Phase Equilibria, Molecular Systems, Photoisomerization, Plesset Perturbation Theory Calculations, Statistical Model, Cytosine Analogs, Derivatives Chemistry, Ethylene Glycol Chemistry, Methanol Chemistry, Photochemistry Methods, Carbocyanines Chemistry, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33746810021&partnerID=40&md5=bd32b97065afb77748fc8fdac612d3fc The molecule 3,3′-diethyl-2,2′-thiacyanine isomerizes after irradiation with light of the proper wavelength. After excitation, it undergoes a transition, in which one or more conical intersections are involved, back to the ground state to form different product photoisomers. The dynamics before and directly after the transition back to the ground state is investigated by transient absorption spectroscopy in a wavelength region of 360-950 nm, as well as by fluorescence upconversion. It is shown that the excited-state dynamics are governed by two time scales: a short one with a decay time of less than 2 ps and a long one with about 9 ps. A thorough comparison of the experimental results with those of configuration interaction singles and time-dependent density functional theory calculations suggests that these dynamics are related to two competing pathways differing in the molecular twisting on the excited surface after photoexcitation. From the experimental point of view this picture arises taking into account the time scales for ground-state bleach, excited-state absorption, stimulated emission, fluorescence, and assumed hot ground-state absorption both in the solvent methanol and ethylene glycol. © 2006 American Institute of Physics. *** IBB - CNR *** Physikalisches Institut, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany Istituto di Biostrutture e Biommagini, CNR, via Mezzocannone 6, I-80134 Napoli, Italy Istituto per i Processi Chimico-Fisici, CNR, CNR di Pisa, Area della Ricerca, via Moruzzi 1, I-56124 Pisa, Italy Nuemberger, P., Vogt, G., Gerber, G., Improta, R., Santoro, F., (2006) J. Chem. Phys., 125, p. 044512. , preceding pape Sanchez-Galvez, A., Hunt, P., Robb, M.A., Olivucci, M., Vreven, T., Schlegel, H., (2000) J. Am. Chem. Soc., 122, p. 2911 Hunt, P.A., Robb, M.A., (2005) J. Am. Chem. Soc., 127, p. 5720 Sundström, V., Gillbro, T., (1982) J. Phys. 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