A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate

Autores
Gramajo Feijoo, Marcelo Eduardo; Fernández Liencres, M.P.; Gil, D.M.; Gómez, M.I.; Ben Altabef, Aída; Navarro, A.; Tuttolomondo, María Eugenia
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The aim of this work is to evaluate the vibrational, electronic and structural properties of [Cu(uracilato-N1)2 (NH3)2]2H2O complex. Density Functional Theory (DFT) calculations have been performed to investigate the geometric and electronic structure, and electronic absorption spectrum for the [Cu(uracilato-N1)2 (NH3)2]2H2O complex. In addition, a complete analysis of the normal modes of vibration of the metal complex has been performed using the experimental IR and Raman spectra. The theoretical geometrical parameters obtained by DFT calculations are in very good agreement with the experimental ones obtained by X-ray diffraction methods. A careful study of the intermolecular interactions observed in solid state was performed by using the Hirshfeld surface analysis and their associated 2D fingerprint plots. These results indicate that the crystal packing is stabilized by N-H???O hydrogen bonds interactions and π-stacking. In addition, C-H???π interactions have been observed.Time-dependent density functional theory (TD-DFT) methods employed to investigation the electronic transitions give insights into the optical transition involved in the excitation process. From our calculation results, all of the low-lying electronic states has characterized as a mixture of intraligand charge transfer (ILCT) and ligand to metal charge transfer (LMCT) in character.Finally, we have studied the interactions between nitrogen lone pairs of the ligands and antibonding d-type orbitals and intramolecular interactions in the coordination sphere by means the Natural Bond Orbital (NBO) and Atoms in Molecule (AIM) analysis.
Fil: Gramajo Feijoo, Marcelo Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Fernández Liencres, M.P.. Universidad de Jaén; España
Fil: Gil, D.M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Gómez, M.I.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Navarro, A.. Universidad de Jaén; España
Fil: Tuttolomondo, María Eugenia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Materia
[CU(URACILATO-N1)2 (NH3)2].2H2O COMPLEX SYNTHESIS
FTIR
RAMAN
DFT
FTIR
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/85508
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/85508
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrateGramajo Feijoo, Marcelo EduardoFernández Liencres, M.P.Gil, D.M.Gómez, M.I.Ben Altabef, AídaNavarro, A.Tuttolomondo, María Eugenia[CU(URACILATO-N1)2 (NH3)2].2H2O COMPLEX SYNTHESISFTIRRAMANDFTFTIRhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The aim of this work is to evaluate the vibrational, electronic and structural properties of [Cu(uracilato-N1)2 (NH3)2]2H2O complex. Density Functional Theory (DFT) calculations have been performed to investigate the geometric and electronic structure, and electronic absorption spectrum for the [Cu(uracilato-N1)2 (NH3)2]2H2O complex. In addition, a complete analysis of the normal modes of vibration of the metal complex has been performed using the experimental IR and Raman spectra. The theoretical geometrical parameters obtained by DFT calculations are in very good agreement with the experimental ones obtained by X-ray diffraction methods. A careful study of the intermolecular interactions observed in solid state was performed by using the Hirshfeld surface analysis and their associated 2D fingerprint plots. These results indicate that the crystal packing is stabilized by N-H???O hydrogen bonds interactions and π-stacking. In addition, C-H???π interactions have been observed.Time-dependent density functional theory (TD-DFT) methods employed to investigation the electronic transitions give insights into the optical transition involved in the excitation process. From our calculation results, all of the low-lying electronic states has characterized as a mixture of intraligand charge transfer (ILCT) and ligand to metal charge transfer (LMCT) in character.Finally, we have studied the interactions between nitrogen lone pairs of the ligands and antibonding d-type orbitals and intramolecular interactions in the coordination sphere by means the Natural Bond Orbital (NBO) and Atoms in Molecule (AIM) analysis.Fil: Gramajo Feijoo, Marcelo Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Fernández Liencres, M.P.. Universidad de Jaén; EspañaFil: Gil, D.M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Gómez, M.I.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Navarro, A.. Universidad de Jaén; EspañaFil: Tuttolomondo, María Eugenia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaElsevier Science2018-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/85508Gramajo Feijoo, Marcelo Eduardo; Fernández Liencres, M.P.; Gil, D.M.; Gómez, M.I.; Ben Altabef, Aída; et al.; A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate; Elsevier Science; Journal of Molecular Structure; 1155; 3-2018; 424-4330022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S002228601731503Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2017.11.030info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:06:35Zoai:ri.conicet.gov.ar:11336/85508instacron: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 10:06:36.048CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
title A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
spellingShingle A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
Gramajo Feijoo, Marcelo Eduardo
[CU(URACILATO-N1)2 (NH3)2].2H2O COMPLEX SYNTHESIS
FTIR
RAMAN
DFT
FTIR
title_short A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
title_full A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
title_fullStr A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
title_full_unstemmed A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
title_sort A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate
dc.creator.none.fl_str_mv Gramajo Feijoo, Marcelo Eduardo
Fernández Liencres, M.P.
Gil, D.M.
Gómez, M.I.
Ben Altabef, Aída
Navarro, A.
Tuttolomondo, María Eugenia
author Gramajo Feijoo, Marcelo Eduardo
author_facet Gramajo Feijoo, Marcelo Eduardo
Fernández Liencres, M.P.
Gil, D.M.
Gómez, M.I.
Ben Altabef, Aída
Navarro, A.
Tuttolomondo, María Eugenia
author_role author
author2 Fernández Liencres, M.P.
Gil, D.M.
Gómez, M.I.
Ben Altabef, Aída
Navarro, A.
Tuttolomondo, María Eugenia
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv [CU(URACILATO-N1)2 (NH3)2].2H2O COMPLEX SYNTHESIS
FTIR
RAMAN
DFT
FTIR
topic [CU(URACILATO-N1)2 (NH3)2].2H2O COMPLEX SYNTHESIS
FTIR
RAMAN
DFT
FTIR
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The aim of this work is to evaluate the vibrational, electronic and structural properties of [Cu(uracilato-N1)2 (NH3)2]2H2O complex. Density Functional Theory (DFT) calculations have been performed to investigate the geometric and electronic structure, and electronic absorption spectrum for the [Cu(uracilato-N1)2 (NH3)2]2H2O complex. In addition, a complete analysis of the normal modes of vibration of the metal complex has been performed using the experimental IR and Raman spectra. The theoretical geometrical parameters obtained by DFT calculations are in very good agreement with the experimental ones obtained by X-ray diffraction methods. A careful study of the intermolecular interactions observed in solid state was performed by using the Hirshfeld surface analysis and their associated 2D fingerprint plots. These results indicate that the crystal packing is stabilized by N-H???O hydrogen bonds interactions and π-stacking. In addition, C-H???π interactions have been observed.Time-dependent density functional theory (TD-DFT) methods employed to investigation the electronic transitions give insights into the optical transition involved in the excitation process. From our calculation results, all of the low-lying electronic states has characterized as a mixture of intraligand charge transfer (ILCT) and ligand to metal charge transfer (LMCT) in character.Finally, we have studied the interactions between nitrogen lone pairs of the ligands and antibonding d-type orbitals and intramolecular interactions in the coordination sphere by means the Natural Bond Orbital (NBO) and Atoms in Molecule (AIM) analysis.
Fil: Gramajo Feijoo, Marcelo Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Fernández Liencres, M.P.. Universidad de Jaén; España
Fil: Gil, D.M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Gómez, M.I.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Navarro, A.. Universidad de Jaén; España
Fil: Tuttolomondo, María Eugenia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
description The aim of this work is to evaluate the vibrational, electronic and structural properties of [Cu(uracilato-N1)2 (NH3)2]2H2O complex. Density Functional Theory (DFT) calculations have been performed to investigate the geometric and electronic structure, and electronic absorption spectrum for the [Cu(uracilato-N1)2 (NH3)2]2H2O complex. In addition, a complete analysis of the normal modes of vibration of the metal complex has been performed using the experimental IR and Raman spectra. The theoretical geometrical parameters obtained by DFT calculations are in very good agreement with the experimental ones obtained by X-ray diffraction methods. A careful study of the intermolecular interactions observed in solid state was performed by using the Hirshfeld surface analysis and their associated 2D fingerprint plots. These results indicate that the crystal packing is stabilized by N-H???O hydrogen bonds interactions and π-stacking. In addition, C-H???π interactions have been observed.Time-dependent density functional theory (TD-DFT) methods employed to investigation the electronic transitions give insights into the optical transition involved in the excitation process. From our calculation results, all of the low-lying electronic states has characterized as a mixture of intraligand charge transfer (ILCT) and ligand to metal charge transfer (LMCT) in character.Finally, we have studied the interactions between nitrogen lone pairs of the ligands and antibonding d-type orbitals and intramolecular interactions in the coordination sphere by means the Natural Bond Orbital (NBO) and Atoms in Molecule (AIM) analysis.
publishDate 2018
dc.date.none.fl_str_mv 2018-03
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/11336/85508
Gramajo Feijoo, Marcelo Eduardo; Fernández Liencres, M.P.; Gil, D.M.; Gómez, M.I.; Ben Altabef, Aída; et al.; A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate; Elsevier Science; Journal of Molecular Structure; 1155; 3-2018; 424-433
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/85508
identifier_str_mv Gramajo Feijoo, Marcelo Eduardo; Fernández Liencres, M.P.; Gil, D.M.; Gómez, M.I.; Ben Altabef, Aída; et al.; A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate; Elsevier Science; Journal of Molecular Structure; 1155; 3-2018; 424-433
0022-2860
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://linkinghub.elsevier.com/retrieve/pii/S002228601731503X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2017.11.030
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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

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