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dc.contributor.author | Domingo, Luis R. | es_ES |
dc.contributor.author | Pérez Ruiz, Raúl | es_ES |
dc.contributor.author | Arguello, Juan Elias | es_ES |
dc.contributor.author | Miranda Alonso, Miguel Ángel | es_ES |
dc.date.accessioned | 2016-02-16T10:19:54Z | |
dc.date.issued | 2011-06 | |
dc.identifier.issn | 1089-5639 | |
dc.identifier.uri | http://hdl.handle.net/10251/60926 | |
dc.description.abstract | The molecular mechanism of the cycloreversion (CR) of thietane radical cations has been analyzed in detail at the UB3LYP/6-31G* level of theory. Results have shown that the process takes place via a stepwise mechanism leading to alkenes and thiobenzophenone; alternatively, formal [4 + 2] cycloadducts are obtained. Thus, the CR of radical cations 1a, b(center dot+) is initiated by C2-C3 bond breaking, giving common intermediates INa,b. At this stage, two reaction pathways are feasible involving ion molecule complexes IMCa,b (i) or radical cations 4a,b(center dot+) (ii). Calculations support that 1a(center dot+) follows reaction pathway (leading to the formal [4 + 2] cycloadducts 5a). By contrast, 1b(center dot+) follows pathway i, leading to trans-stilbene radical cation (2b(center dot+)) and thiobenzophenone. | es_ES |
dc.description.sponsorship | The Spanish Government (Grants No. CTQ2009-11027 and CTQ2009-13699), the UPV (Grant No. 20100994), and Fundacion CajaMurcia (postdoctoral fellowship to R.P.-R.) are gratefully acknowledged. | en_EN |
dc.language | Inglés | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation.ispartof | Journal of Physical Chemistry A | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | PHOTOINDUCED-ELECTRON-TRANSFER | es_ES |
dc.subject | POLARIZABLE CONTINUUM MODEL | es_ES |
dc.subject | (THIA)PYRYLIUM SALTS | es_ES |
dc.subject | DNA PHOTOLYASE | es_ES |
dc.subject | EXCITED-STATES | es_ES |
dc.subject | STEADY-STATE | es_ES |
dc.subject | OXETANE | es_ES |
dc.subject | REPAIR | es_ES |
dc.subject | CLEAVAGE | es_ES |
dc.subject | DENSITY | es_ES |
dc.subject.classification | QUIMICA ORGANICA | es_ES |
dc.title | DFT Study on the Cycloreversion of Thietane Radical Cations | es_ES |
dc.type | Artículo | es_ES |
dc.embargo.lift | 10000-01-01 | |
dc.embargo.terms | forever | es_ES |
dc.identifier.doi | 10.1021/jp200177a | |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//CTQ2009-13699/ES/MECANISMOS FOTOQUIMICOS DEL DAÑO AL ADN Y SU REPARACION. FOTOSENSIBILIZACION FRENTE A FOTOPROTECCION/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//CTQ2009-11027/ES/Estudios de reactividad en química orgánica/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/UPV//20100994/ | es_ES |
dc.rights.accessRights | Cerrado | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Departamento de Química - Departament de Química | es_ES |
dc.description.bibliographicCitation | Domingo, LR.; Pérez Ruiz, R.; Arguello, JE.; Miranda Alonso, MÁ. (2011). DFT Study on the Cycloreversion of Thietane Radical Cations. Journal of Physical Chemistry A. 115(21):5443-5448. https://doi.org/10.1021/jp200177a | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1021/jp200177a | es_ES |
dc.description.upvformatpinicio | 5443 | es_ES |
dc.description.upvformatpfin | 5448 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 115 | es_ES |
dc.description.issue | 21 | es_ES |
dc.relation.senia | 191806 | es_ES |
dc.identifier.eissn | 1089-5639 | |
dc.contributor.funder | Ministerio de Ciencia e Innovación | es_ES |
dc.contributor.funder | Universitat Politècnica de València | es_ES |
dc.contributor.funder | Fundación Cajamurcia | es_ES |