A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine
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A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine

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A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine

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dc.contributor.author Ortí Guillén, Enrique
dc.contributor.author Pou Amérigo, Rosendo
dc.contributor.author Gomez Jimenez, María Dolores
dc.date.accessioned 2010-05-21T10:47:01Z
dc.date.available 2010-05-21T10:47:01Z
dc.date.issued 2009
dc.identifier.uri http://hdl.handle.net/10550/4344
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000131000024244105000001&idtype=cvips&prog=normal&doi=10.1063/1.3274816 en
dc.source GÓMEZ-JIMÉNEZ, María D. ; POU-AMÉRIGO, Rosendo ; ORTÍ, Enrique. A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine. En: Journal of Chemical Physics, 2009, vol. 131 en
dc.subject Coupled cluster calculations ; Density functional theory ; Fluorescence ; Ground states ; Organic compounds, perturbation theory ; Rydberg states en
dc.title A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA en
dc.identifier.doi 10.1063/1.3274816 en
dc.description.abstractenglish The low-lying electronic excited states of thieno[3,4-b]pyrazine have been studied using the multiconfigurational second-order perturbation CASPT2 theory with extended atomic natural orbital basis sets. The CASPT2 results allow for a full interpretation of the electronic absorption and emission spectra and provide valuable information for the rationalization of the experimental data. The nature, position, and intensity of the spectral bands have been analyzed in detail. A preliminary comparative study of the ground-state geometry of thieno[3,4-b]pyrazine has been performed at the coupled cluster single and doubles and density functional theory levels using a variety of correlation-consistent basis sets. Thieno[3,4-b]pyrazine exhibits a polyene-like structure in the ground state due to the bond localization in the pyrazine moiety. An aromatization of the pyrazine unit is predicted for the lowest-energy electronic excited states. en
dc.description.private Lola.Gomez@uv.es Rosendo.Pou@uv.es Enrique.Orti@uv.es en

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