A theoretical insight into the photophysics of psoralen
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A theoretical insight into the photophysics of psoralen

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A theoretical insight into the photophysics of psoralen

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dc.contributor.author Serrano Pérez, Juan José
dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Merchán Bonete, Manuela
dc.date.accessioned 2010-05-14T10:30:01Z
dc.date.available 2010-05-14T10:30:01Z
dc.date.issued 2006
dc.identifier.uri http://hdl.handle.net/10550/2398
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000124000012124502000001&idtype=cvips&prog=normal&doi=10.1063/1.2178794 en
dc.source Serrano Pérez, Juan José ; Serrano Andrés, Luis ; Merchán, Manuela. A theoretical insight into the photophysics of psoralen. En: Journal of Chemical Physics, 2006, vol. 124 en
dc.subject Organic compounds ; Photochemistry ; Perturbation theory ; Reaction kinetics theory ; Fluorescence ; Phosphorescence ; Triplet state , Excited states en
dc.title A theoretical insight into the photophysics of psoralen en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.2178794 en
dc.description.abstractenglish Psoralen photophysics has been studied on quantum chemistry grounds using the multiconfigurational second-order perturbation method CASPT2. Absorption and emission spectra of the system have been rationalized by computing the energies and properties of the low-lying singlet and triplet excited states. The S1 ππ* state has been determined to be responsible of the lowest absorption and fluorescence bands and to initially carry the population in the photophysical processes related to the phototherapeutic properties of psoralen derivatives. The low-lying T1 ππ* state is, on the other hand, protagonist of the phosphorescence, and its prevalent role in the reactivity of psoralen is suggested to be related to the elongation of the pyrone ring C3–C4 bond, where the spin density is distributed on both carbon atoms. Analysis of energy gaps and spin-orbit coupling elements indicates that the efficient photophysical process leading to the population of the lowest triplet state does not take place at the Franck-Condon region but along the S1 relaxation path. en
dc.description.private Juan.Serrano@uv.es Luis.Serrano@uv.es Manuela.Merchan@uv.es en

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