Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand
- Autores
- Bernini, María Belén; de la Peña O'Shea, Victor A.; Iglesias, Marta; Snejko, Natalia; Gutiérrez Puebla, Enrique; Brusau, Elena Virginia; Narda, Griselda Edith; Illas, Francesc; Monge, M. Ángeles
- Año de publicación
- 2010
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Two new layered polymeric frameworks have been synthesized under different hydrothermal conditions and characterized by single-crystal X-ray diffraction, thermal analysis, and variable temperature-Fourier Transform Infrared Spectroscopy (VT-FTIR). The compound I, with formula [Er2(dms)3(H2O)4], has a triclinic cell with parameters a = 5.8506 Å, b = 9.8019 Å, c = 11.9747 Å, α = 70.145°, β = 80.234°, and γ = 89.715°, and the compound II, [Er2(dms)3(H2O)], is monoclinic and its cell parameters are a = 11.1794 Å, b = 18.2208 Å, c = 12.7944 Å, β = 112.4270°, where dms = 2,2-dimethylsuccinate ligand. A theoretical study including energy calculations of the dms conformers was carried out at the Density Functional Theory (DFT-B3LYP) level of theory, using the 6-311G* basis set. Further calculations of the apparent formation energies of I and II crystalline structures were performed by means of the periodic density functional theory, using DF plane-waves. The analysis of the structural features, theoretical relative stabilities, and the influence of synthesis conditions are presented here. The heterogeneous catalytic activity of the new compounds is tested and reported.
Fil: Bernini, María Belén. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina. Instituto de Ciencia de Materiales de Madrid; España
Fil: de la Peña O'Shea, Victor A.. Universidad Rey Juan Carlos; España
Fil: Iglesias, Marta. Instituto de Ciencia de Materiales de Madrid; España
Fil: Snejko, Natalia. Instituto de Ciencia de Materiales de Madrid; España
Fil: Gutiérrez Puebla, Enrique. Instituto de Ciencia de Materiales de Madrid; España
Fil: Brusau, Elena Virginia. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina
Fil: Narda, Griselda Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina
Fil: Illas, Francesc. Universidad de Barcelona. Institución Catalana de Recerca I Estudis Avancts. Departamento de Química Física; España
Fil: Monge, M. Ángeles. Instituto de Ciencia de Materiales de Madrid; España - Materia
-
Rare-earth Succinates
Dimethylsuccinate
MOFs
Theoretical Calculations - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/278334
Ver los metadatos del registro completo
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Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate LigandBernini, María Belénde la Peña O'Shea, Victor A.Iglesias, MartaSnejko, NataliaGutiérrez Puebla, EnriqueBrusau, Elena VirginiaNarda, Griselda EdithIllas, FrancescMonge, M. ÁngelesRare-earth SuccinatesDimethylsuccinateMOFsTheoretical Calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Two new layered polymeric frameworks have been synthesized under different hydrothermal conditions and characterized by single-crystal X-ray diffraction, thermal analysis, and variable temperature-Fourier Transform Infrared Spectroscopy (VT-FTIR). The compound I, with formula [Er2(dms)3(H2O)4], has a triclinic cell with parameters a = 5.8506 Å, b = 9.8019 Å, c = 11.9747 Å, α = 70.145°, β = 80.234°, and γ = 89.715°, and the compound II, [Er2(dms)3(H2O)], is monoclinic and its cell parameters are a = 11.1794 Å, b = 18.2208 Å, c = 12.7944 Å, β = 112.4270°, where dms = 2,2-dimethylsuccinate ligand. A theoretical study including energy calculations of the dms conformers was carried out at the Density Functional Theory (DFT-B3LYP) level of theory, using the 6-311G* basis set. Further calculations of the apparent formation energies of I and II crystalline structures were performed by means of the periodic density functional theory, using DF plane-waves. The analysis of the structural features, theoretical relative stabilities, and the influence of synthesis conditions are presented here. The heterogeneous catalytic activity of the new compounds is tested and reported.Fil: Bernini, María Belén. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina. Instituto de Ciencia de Materiales de Madrid; EspañaFil: de la Peña O'Shea, Victor A.. Universidad Rey Juan Carlos; EspañaFil: Iglesias, Marta. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Snejko, Natalia. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Gutiérrez Puebla, Enrique. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Brusau, Elena Virginia. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; ArgentinaFil: Narda, Griselda Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; ArgentinaFil: Illas, Francesc. Universidad de Barcelona. Institución Catalana de Recerca I Estudis Avancts. Departamento de Química Física; EspañaFil: Monge, M. Ángeles. Instituto de Ciencia de Materiales de Madrid; EspañaAmerican Chemical Society2010-04info: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/11336/278334Bernini, María Belén; de la Peña O'Shea, Victor A.; Iglesias, Marta; Snejko, Natalia; Gutiérrez Puebla, Enrique; et al.; Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand; American Chemical Society; Inorganic Chemistry; 49; 11; 4-2010; 5063-50710020-1669CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ic100181dinfo:eu-repo/semantics/altIdentifier/doi/10.1021/ic100181dinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-26T10:21:02Zoai:ri.conicet.gov.ar:11336/278334instacron: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:34982026-02-26 10:21:03.142CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand |
| title |
Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand |
| spellingShingle |
Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand Bernini, María Belén Rare-earth Succinates Dimethylsuccinate MOFs Theoretical Calculations |
| title_short |
Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand |
| title_full |
Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand |
| title_fullStr |
Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand |
| title_full_unstemmed |
Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand |
| title_sort |
Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand |
| dc.creator.none.fl_str_mv |
Bernini, María Belén de la Peña O'Shea, Victor A. Iglesias, Marta Snejko, Natalia Gutiérrez Puebla, Enrique Brusau, Elena Virginia Narda, Griselda Edith Illas, Francesc Monge, M. Ángeles |
| author |
Bernini, María Belén |
| author_facet |
Bernini, María Belén de la Peña O'Shea, Victor A. Iglesias, Marta Snejko, Natalia Gutiérrez Puebla, Enrique Brusau, Elena Virginia Narda, Griselda Edith Illas, Francesc Monge, M. Ángeles |
| author_role |
author |
| author2 |
de la Peña O'Shea, Victor A. Iglesias, Marta Snejko, Natalia Gutiérrez Puebla, Enrique Brusau, Elena Virginia Narda, Griselda Edith Illas, Francesc Monge, M. Ángeles |
| author2_role |
author author author author author author author author |
| dc.subject.none.fl_str_mv |
Rare-earth Succinates Dimethylsuccinate MOFs Theoretical Calculations |
| topic |
Rare-earth Succinates Dimethylsuccinate MOFs Theoretical Calculations |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
Two new layered polymeric frameworks have been synthesized under different hydrothermal conditions and characterized by single-crystal X-ray diffraction, thermal analysis, and variable temperature-Fourier Transform Infrared Spectroscopy (VT-FTIR). The compound I, with formula [Er2(dms)3(H2O)4], has a triclinic cell with parameters a = 5.8506 Å, b = 9.8019 Å, c = 11.9747 Å, α = 70.145°, β = 80.234°, and γ = 89.715°, and the compound II, [Er2(dms)3(H2O)], is monoclinic and its cell parameters are a = 11.1794 Å, b = 18.2208 Å, c = 12.7944 Å, β = 112.4270°, where dms = 2,2-dimethylsuccinate ligand. A theoretical study including energy calculations of the dms conformers was carried out at the Density Functional Theory (DFT-B3LYP) level of theory, using the 6-311G* basis set. Further calculations of the apparent formation energies of I and II crystalline structures were performed by means of the periodic density functional theory, using DF plane-waves. The analysis of the structural features, theoretical relative stabilities, and the influence of synthesis conditions are presented here. The heterogeneous catalytic activity of the new compounds is tested and reported. Fil: Bernini, María Belén. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina. Instituto de Ciencia de Materiales de Madrid; España Fil: de la Peña O'Shea, Victor A.. Universidad Rey Juan Carlos; España Fil: Iglesias, Marta. Instituto de Ciencia de Materiales de Madrid; España Fil: Snejko, Natalia. Instituto de Ciencia de Materiales de Madrid; España Fil: Gutiérrez Puebla, Enrique. Instituto de Ciencia de Materiales de Madrid; España Fil: Brusau, Elena Virginia. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina Fil: Narda, Griselda Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina Fil: Illas, Francesc. Universidad de Barcelona. Institución Catalana de Recerca I Estudis Avancts. Departamento de Química Física; España Fil: Monge, M. Ángeles. Instituto de Ciencia de Materiales de Madrid; España |
| description |
Two new layered polymeric frameworks have been synthesized under different hydrothermal conditions and characterized by single-crystal X-ray diffraction, thermal analysis, and variable temperature-Fourier Transform Infrared Spectroscopy (VT-FTIR). The compound I, with formula [Er2(dms)3(H2O)4], has a triclinic cell with parameters a = 5.8506 Å, b = 9.8019 Å, c = 11.9747 Å, α = 70.145°, β = 80.234°, and γ = 89.715°, and the compound II, [Er2(dms)3(H2O)], is monoclinic and its cell parameters are a = 11.1794 Å, b = 18.2208 Å, c = 12.7944 Å, β = 112.4270°, where dms = 2,2-dimethylsuccinate ligand. A theoretical study including energy calculations of the dms conformers was carried out at the Density Functional Theory (DFT-B3LYP) level of theory, using the 6-311G* basis set. Further calculations of the apparent formation energies of I and II crystalline structures were performed by means of the periodic density functional theory, using DF plane-waves. The analysis of the structural features, theoretical relative stabilities, and the influence of synthesis conditions are presented here. The heterogeneous catalytic activity of the new compounds is tested and reported. |
| publishDate |
2010 |
| dc.date.none.fl_str_mv |
2010-04 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://hdl.handle.net/11336/278334 Bernini, María Belén; de la Peña O'Shea, Victor A.; Iglesias, Marta; Snejko, Natalia; Gutiérrez Puebla, Enrique; et al.; Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand; American Chemical Society; Inorganic Chemistry; 49; 11; 4-2010; 5063-5071 0020-1669 CONICET Digital CONICET |
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http://hdl.handle.net/11336/278334 |
| identifier_str_mv |
Bernini, María Belén; de la Peña O'Shea, Victor A.; Iglesias, Marta; Snejko, Natalia; Gutiérrez Puebla, Enrique; et al.; Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand; American Chemical Society; Inorganic Chemistry; 49; 11; 4-2010; 5063-5071 0020-1669 CONICET Digital CONICET |
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eng |
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eng |
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American Chemical Society |
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American Chemical Society |
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