Solvent effects on electronically excited states: QM/Continuum versus QM/Explicit models

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dc.contributor.author De Vetta, Martina
dc.contributor.author Menger, Maximilian F.S.J.
dc.contributor.author Nogueira, Juan J.
dc.contributor.author González, Leticia
dc.contributor.other UAM. Departamento de Química es_ES
dc.date.accessioned 2019-05-23T14:38:25Z
dc.date.available 2019-05-23T14:38:25Z
dc.date.issued 2018-03-22
dc.identifier.citation The Journal of Physical Chemistry B 122.11 (2018): 2975-2984 en_US
dc.identifier.issn 1520-6106 (print) es_ES
dc.identifier.issn 1520-5207 (online) es_ES
dc.identifier.uri http://hdl.handle.net/10486/687605
dc.description.abstract The inclusion of solvent effects in the calculation of excited states is vital to obtain reliable absorption spectra and density of states of solvated chromophores. Here we analyze the performance of three classical approaches to describe aqueous solvent in the calculation of the absorption spectra and density of states of pyridine, tropone, and tropothione. Specifically, we compare the results obtained from quantum mechanics/polarizable continuum model (QM/PCM) versus quantum mechanics/molecular mechanics (QM/MM) in its electrostatic-embedding (QM/MMee) and polarizable-embedding (QM/MMpol) fashions, against full-QM computations, in which the solvent is described at the same level of theory as the chromophore. We show that QM/PCM provides very accurate results describing the excitation energies of ππ∗ and nπ∗ transitions, the last ones dominated by strong hydrogen-bonding effects, for the three chromophores. The QM/MMee approach also performs very well for both types of electronic transitions, although the description of the ππ∗ ones is slightly worse than that obtained from QM/PCM. The QM/MMpol approach performs as well as QM/PCM for describing the energy of ππ∗ states, but it is not able to provide a satisfactory description of hydrogen-bonding effects on the nπ∗ states of pyridine and tropone. The relative intensity of the absorption bands is better accounted for by the explicit-solvent models than by the continuum-solvent approach. en_US
dc.description.sponsorship LG and JJN further acknowledge the University of Vienna for financial support, while MDV and MFSJM thank the Marie Curie Actions, within the Innovative Training Network-European Join Doctorate in Theoretical Chemistry and Computational Modelling TCCM-ITN-EJD-642294, for their respective PhD grants en_US
dc.format.extent 34 pag. es_ES
dc.format.mimetype application/pdf en
dc.language.iso eng en
dc.publisher American Chemical Society en_US
dc.relation.ispartof Journal of Physical Chemistry B es_ES
dc.rights © 2018 American Chemical Society en_US
dc.subject.other Electronically excited states en_US
dc.subject.other Quantum chemistry en_US
dc.subject.other Solvent effects en_US
dc.subject.other Hydrogen bonding en_US
dc.subject.other QM/MM en_US
dc.subject.other QM/PCM en_US
dc.title Solvent effects on electronically excited states: QM/Continuum versus QM/Explicit models en_US
dc.type article en
dc.subject.eciencia Química es_ES
dc.relation.publisherversion https://doi.org/10.1021/acs.jpcb.7b12560 es_ES
dc.identifier.doi 10.1021/acs.jpcb.7b12560 es_ES
dc.identifier.publicationfirstpage 2975 es_ES
dc.identifier.publicationissue 11 es_ES
dc.identifier.publicationlastpage 2984 es_ES
dc.identifier.publicationvolume 122 es_ES
dc.type.version info:eu-repo/semantics/submittedVersion en
dc.rights.accessRights openAccess en


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