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Computational study on fluoride recognition by an urea-activated phthalimide chemosensor

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Computational study on fluoride recognition by an urea-activated phthalimide chemosensor

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Nombre: Pérez;Griesbeck;S ...
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dc.contributor.author Pérez Ruiz, Raúl es_ES
dc.contributor.author Griesbeck, Axel G. es_ES
dc.contributor.author Sampedro, Diego es_ES
dc.date.accessioned 2017-09-04T11:47:15Z
dc.date.available 2017-09-04T11:47:15Z
dc.date.issued 2012-07-22
dc.identifier.issn 0040-4020
dc.identifier.uri http://hdl.handle.net/10251/86329
dc.description.abstract [EN] The mechanism of the fluoride anion recognition by an urea phthalimide chemosensor has been studied in detail by means of CASPT2//CASSCF calculations. Computational data are in well-agreement with changes in the photophysical properties previously reported experimentally in the presence or absence of fluoride anion. In both cases, fast relaxation from the S-2 potential energy surface leads to S-1 population. Deactivation of the excited state is in agreement with the experimental change in fluorescence observed when the anion is present. Mechanistic information obtained allows to provide an explanation of the experimental data and to suggest some modifications to improve the synthetic applicability of this type of chemosensors. (C) 2012 Elsevier Ltd. All rights reserved. es_ES
dc.description.sponsorship Financial support from the MICINN (Grants CTQ2011-24800 and JCI-2010-06204), from the UPV (Grant No. 20100994) and from the Alexander von Humboldt Foundation is gratefully acknowledged. The authors thank the Supercomputing Center of Galicia (CESGA) for CPU time allocation. en_EN
dc.language Inglés es_ES
dc.publisher Elsevier es_ES
dc.relation.ispartof Tetrahedron es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject CASPT2 es_ES
dc.subject CASSCF es_ES
dc.subject Chemosensors es_ES
dc.subject Ion recognition es_ES
dc.subject Photochemistry es_ES
dc.title Computational study on fluoride recognition by an urea-activated phthalimide chemosensor es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1016/j.tet.2012.05.043
dc.relation.projectID info:eu-repo/grantAgreement/MICINN//CTQ2011-24800/ES/PROCESOS FOTOINDUCIDOS: SENSORES POLICICLICOS PI-CONJUGADOS E INTERRUPTORES MOLECULARES BIOMIMETICOS/ / es_ES
dc.relation.projectID info:eu-repo/grantAgreement/UPV//20100994/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MICINN//JCI-2010-06204/ES/JCI-2010-06204/ / es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.description.bibliographicCitation Pérez Ruiz, R.; Griesbeck, AG.; Sampedro, D. (2012). Computational study on fluoride recognition by an urea-activated phthalimide chemosensor. Tetrahedron. 68(29):5724-5729. https://doi.org/10.1016/j.tet.2012.05.043 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://doi.org/10.1016/j.tet.2012.05.043 es_ES
dc.description.upvformatpinicio 5724 es_ES
dc.description.upvformatpfin 5729 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 68 es_ES
dc.description.issue 29 es_ES
dc.relation.senia 222981 es_ES
dc.contributor.funder Ministerio de Ciencia e Innovación es_ES
dc.contributor.funder Universitat Politècnica de València es_ES
dc.contributor.funder Alexander von Humboldt Foundation es_ES


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