{ "dc.contributor.author": "Stasyuk, Anton J." , "dc.contributor.author": "Cyrański, Michał K." , "dc.contributor.author": "Gryko, Daniel T." , "dc.contributor.author": "Solà i Puig, Miquel" , "dc.date.accessioned": "2015-10-20T14:11:58Z" , "dc.date.available": "2015-10-20T14:11:58Z" , "dc.date.issued": "2015-03-10" , "dc.identifier.issn": "1549-9618" , "dc.identifier.uri": "http://hdl.handle.net/10256/11355" , "dc.description.abstract": "An unprecedented type of excited state intramolecular proton transfer in a series of benzo[h]quinoline (BHQ) derivatives substituted at position 10 with strong CH acid character is described using density functional theory/time-dependent density functional theory computational approaches with a hybrid functional and the 6-311++G(d,p) triple- quality basis set. Our results show that for 10-malononitrile-substituted BHQ (2CNBHQ) the excited state intramolecular proton transfer C-H···N reaction is a barrierless process. Calculations also reveal that the reaction profiles of the 4-amino-substituted 2CNBHQ show a large dependence on the polarity of the environment" , "dc.description.sponsorship": "A.J.S., M.K.C., and D.T.G. gratefully acknowledge the Foundation for Polish Science for supporting this work under Project MPD/2010/4 ("Towards Advanced Functional Materials and Novel Devices-Joint UW and WUT International PhD Programme"). This work has been also supported by the Ministerio de Economia y Competitividad (MINECO) of Spain (Project CTQ2011-23156/BQU) and the Generalitat de Catalunya (Project 2014SGR931, Xarxa de Referencia en Quimica Teorica i Computacional, and ICREA Academia 2014 prize for M.S.). A.J.S. gratefully acknowledges the European Social Fund through the Warsaw University of Technology Development Programme, realized by the Center for Advanced Studies" , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Chemical Society (ACS)" , "dc.relation": "info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/" , "dc.relation": "AGAUR/2014-2016/2014 SGR-931" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ct501100t" , "dc.relation.ispartof": "© Journal of Chemical Theory and Computation, 2015, vol. 11, núm. 3, p. 1046-1054" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Proton transfer reactions" , "dc.subject": "Transferència de càrrega" , "dc.subject": "Charge transfer" , "dc.subject": "Reacció de transferència de protons" , "dc.title": "Acidic C-H bond as a proton donor in excited state intramolecular proton transfer reactions" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/embargoedAccess" , "dc.embargo.terms": "Cap" , "dc.type.version": "info:eu-repo/semantics/publishedVersion" , "dc.identifier.doi": "http://dx.doi.org/10.1021/ct501100t" , "dc.contributor.funder": "Ministerio de Ciencia e Innovación (Espanya)" , "dc.contributor.funder": "Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca" , "dc.relation.ProjectAcronym": "AVANCES EN CATALISIS Y AROMATICIDAD" , "dc.identifier.eissn": "1549-9626" }