Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

Autores: Hršak, Dalibor; Holmegaard, Lotte; Poulsen, Anton S.; List, Nanna H.; Kongsted, Jacob; Denofrio, Maria Paula; Erra Balsells, Rosa; Cabrerizo, Franco Martín; Christiansen, Ove; Ogilby, Peter R.
Año de publicación: 2015
Idioma: inglés
Tipo de recurso: artículo
Estado: versión publicada
Descripción: A combined experimental and computational study of solvent effects on one- and two-photon absorption spectra of three chlorinated harmine derivatives is presented. The systems studied were protonated forms of 6-chloroharmine, 8-chloroharmine and 6,8-dichloroharmine in two solvents, acetonitrile and water. For the computations, polarizable embedding density functional and coupled cluster response theory methods were used. The computations were able to model the solvent-dependent experimental data well. These results demonstrate that reasonably sophisticated computational methods can be successfully applied to accurately study linear and nonlinear spectroscopic properties of comparatively large organic molecules in solution.
Fil: Hršak, Dalibor. University Aarhus; Dinamarca
Fil: Holmegaard, Lotte. University Aarhus; Dinamarca
Fil: Poulsen, Anton S.. University Aarhus; Dinamarca
Fil: List, Nanna H.. University of Southern Denmark; Dinamarca
Fil: Kongsted, Jacob. University of Southern Denmark; Dinamarca
Fil: Denofrio, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús). Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús); Argentina
Fil: Erra Balsells, Rosa. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Centro de Investigaciones en Hidratos de Carbono. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones en Hidratos de Carbono; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Orgánica; Argentina
Fil: Cabrerizo, Franco Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús). Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús); Argentina
Fil: Christiansen, Ove. University Aarhus; Dinamarca
Fil: Ogilby, Peter R.. University Aarhus; Dinamarca
Materia: Two-Photon Excitation
B-Carbolines
Solvent Effect
Computational Study
Nivel de accesibilidad: acceso abierto
Condiciones de uso: https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
Institución: Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador: oai:ri.conicet.gov.ar:11336/29503

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repository_id_str	3498
network_name_str	CONICET Digital (CONICET)
spelling	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harminesHršak, DaliborHolmegaard, LottePoulsen, Anton S.List, Nanna H.Kongsted, JacobDenofrio, Maria PaulaErra Balsells, RosaCabrerizo, Franco MartínChristiansen, OveOgilby, Peter R.Two-Photon ExcitationB-CarbolinesSolvent EffectComputational Studyhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A combined experimental and computational study of solvent effects on one- and two-photon absorption spectra of three chlorinated harmine derivatives is presented. The systems studied were protonated forms of 6-chloroharmine, 8-chloroharmine and 6,8-dichloroharmine in two solvents, acetonitrile and water. For the computations, polarizable embedding density functional and coupled cluster response theory methods were used. The computations were able to model the solvent-dependent experimental data well. These results demonstrate that reasonably sophisticated computational methods can be successfully applied to accurately study linear and nonlinear spectroscopic properties of comparatively large organic molecules in solution.Fil: Hršak, Dalibor. University Aarhus; DinamarcaFil: Holmegaard, Lotte. University Aarhus; DinamarcaFil: Poulsen, Anton S.. University Aarhus; DinamarcaFil: List, Nanna H.. University of Southern Denmark; DinamarcaFil: Kongsted, Jacob. University of Southern Denmark; DinamarcaFil: Denofrio, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús). Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús); ArgentinaFil: Erra Balsells, Rosa. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Centro de Investigaciones en Hidratos de Carbono. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones en Hidratos de Carbono; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Orgánica; ArgentinaFil: Cabrerizo, Franco Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús). Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús); ArgentinaFil: Christiansen, Ove. University Aarhus; DinamarcaFil: Ogilby, Peter R.. University Aarhus; DinamarcaRoyal Society of Chemistry2015-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/29503Hršak, Dalibor; Holmegaard, Lotte; Poulsen, Anton S.; List, Nanna H.; Kongsted, Jacob; et al.; Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 17; 18; 4-2015; 12090-120991463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c5cp00773ainfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP00773A#!divAbstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:26:54Zoai:ri.conicet.gov.ar:11336/29503instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:26:54.543CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines
title	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines
spellingShingle	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines Hršak, Dalibor Two-Photon Excitation B-Carbolines Solvent Effect Computational Study
title_short	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines
title_full	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines
title_fullStr	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines
title_full_unstemmed	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines
title_sort	Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines
dc.creator.none.fl_str_mv	Hršak, Dalibor Holmegaard, Lotte Poulsen, Anton S. List, Nanna H. Kongsted, Jacob Denofrio, Maria Paula Erra Balsells, Rosa Cabrerizo, Franco Martín Christiansen, Ove Ogilby, Peter R.
author	Hršak, Dalibor
author_facet	Hršak, Dalibor Holmegaard, Lotte Poulsen, Anton S. List, Nanna H. Kongsted, Jacob Denofrio, Maria Paula Erra Balsells, Rosa Cabrerizo, Franco Martín Christiansen, Ove Ogilby, Peter R.
author_role	author
author2	Holmegaard, Lotte Poulsen, Anton S. List, Nanna H. Kongsted, Jacob Denofrio, Maria Paula Erra Balsells, Rosa Cabrerizo, Franco Martín Christiansen, Ove Ogilby, Peter R.
author2_role	author author author author author author author author author
dc.subject.none.fl_str_mv	Two-Photon Excitation B-Carbolines Solvent Effect Computational Study
topic	Two-Photon Excitation B-Carbolines Solvent Effect Computational Study
purl_subject.fl_str_mv	https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv	A combined experimental and computational study of solvent effects on one- and two-photon absorption spectra of three chlorinated harmine derivatives is presented. The systems studied were protonated forms of 6-chloroharmine, 8-chloroharmine and 6,8-dichloroharmine in two solvents, acetonitrile and water. For the computations, polarizable embedding density functional and coupled cluster response theory methods were used. The computations were able to model the solvent-dependent experimental data well. These results demonstrate that reasonably sophisticated computational methods can be successfully applied to accurately study linear and nonlinear spectroscopic properties of comparatively large organic molecules in solution. Fil: Hršak, Dalibor. University Aarhus; Dinamarca Fil: Holmegaard, Lotte. University Aarhus; Dinamarca Fil: Poulsen, Anton S.. University Aarhus; Dinamarca Fil: List, Nanna H.. University of Southern Denmark; Dinamarca Fil: Kongsted, Jacob. University of Southern Denmark; Dinamarca Fil: Denofrio, Maria Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús). Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús); Argentina Fil: Erra Balsells, Rosa. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Centro de Investigaciones en Hidratos de Carbono. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Centro de Investigaciones en Hidratos de Carbono; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Orgánica; Argentina Fil: Cabrerizo, Franco Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús). Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas. Instituto de Investigaciones Biotecnológicas "Dr. Raúl Alfonsín" (sede Chascomús); Argentina Fil: Christiansen, Ove. University Aarhus; Dinamarca Fil: Ogilby, Peter R.. University Aarhus; Dinamarca
description	A combined experimental and computational study of solvent effects on one- and two-photon absorption spectra of three chlorinated harmine derivatives is presented. The systems studied were protonated forms of 6-chloroharmine, 8-chloroharmine and 6,8-dichloroharmine in two solvents, acetonitrile and water. For the computations, polarizable embedding density functional and coupled cluster response theory methods were used. The computations were able to model the solvent-dependent experimental data well. These results demonstrate that reasonably sophisticated computational methods can be successfully applied to accurately study linear and nonlinear spectroscopic properties of comparatively large organic molecules in solution.
publishDate	2015
dc.date.none.fl_str_mv	2015-04
dc.type.none.fl_str_mv	info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo
format	article
status_str	publishedVersion
dc.identifier.none.fl_str_mv	http://hdl.handle.net/11336/29503 Hršak, Dalibor; Holmegaard, Lotte; Poulsen, Anton S.; List, Nanna H.; Kongsted, Jacob; et al.; Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 17; 18; 4-2015; 12090-12099 1463-9076 CONICET Digital CONICET
url	http://hdl.handle.net/11336/29503
identifier_str_mv	Hršak, Dalibor; Holmegaard, Lotte; Poulsen, Anton S.; List, Nanna H.; Kongsted, Jacob; et al.; Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 17; 18; 4-2015; 12090-12099 1463-9076 CONICET Digital CONICET
dc.language.none.fl_str_mv	eng
language	eng
dc.relation.none.fl_str_mv	info:eu-repo/semantics/altIdentifier/doi/10.1039/c5cp00773a info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP00773A#!divAbstract
dc.rights.none.fl_str_mv	info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv	openAccess
rights_invalid_str_mv	https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv	application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf application/pdf
dc.publisher.none.fl_str_mv	Royal Society of Chemistry
publisher.none.fl_str_mv	Royal Society of Chemistry
dc.source.none.fl_str_mv	reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str	CONICET Digital (CONICET)
collection	CONICET Digital (CONICET)
instname_str	Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv	CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv	dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score	13.070432

Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

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