Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study
Metal dithiolene complexes—M(dmit)2—are key building blocks for magnetic, conducting, and optical molecular materials, with singular electronic structures resulting from the mixing of the metal and dmit ligand orbitals. Their use in the design of magnetic and conducting materials is linked to the co...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2019
- Institución:
- Universidad Tecnológica de Bolívar
- Repositorio:
- Repositorio Institucional UTB
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.utb.edu.co:20.500.12585/8723
- Acceso en línea:
- https://hdl.handle.net/20.500.12585/8723
- Palabra clave:
- CASSCF/CASPT2 calculations
Dmit radicals
Magnetism
Spin control
UV–Vis spectrum
Chemistry
Electron spin resonance
Light
Magnet
Magnetism
Quantum theory
Electron Spin Resonance Spectroscopy
Light
Magnetics
Magnets
Quantum theory
- Rights
- openAccess
- License
- http://creativecommons.org/licenses/by-nc-nd/4.0/
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Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study |
| title |
Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study |
| spellingShingle |
Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study CASSCF/CASPT2 calculations Dmit radicals Magnetism Spin control UV–Vis spectrum Chemistry Electron spin resonance Light Magnet Magnetism Quantum theory Electron Spin Resonance Spectroscopy Light Magnetics Magnets Quantum theory |
| title_short |
Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study |
| title_full |
Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study |
| title_fullStr |
Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study |
| title_full_unstemmed |
Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study |
| title_sort |
Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio study |
| dc.subject.keywords.none.fl_str_mv |
CASSCF/CASPT2 calculations Dmit radicals Magnetism Spin control UV–Vis spectrum Chemistry Electron spin resonance Light Magnet Magnetism Quantum theory Electron Spin Resonance Spectroscopy Light Magnetics Magnets Quantum theory |
| topic |
CASSCF/CASPT2 calculations Dmit radicals Magnetism Spin control UV–Vis spectrum Chemistry Electron spin resonance Light Magnet Magnetism Quantum theory Electron Spin Resonance Spectroscopy Light Magnetics Magnets Quantum theory |
| description |
Metal dithiolene complexes—M(dmit)2—are key building blocks for magnetic, conducting, and optical molecular materials, with singular electronic structures resulting from the mixing of the metal and dmit ligand orbitals. Their use in the design of magnetic and conducting materials is linked to the control of the unpaired electrons and their localized/delocalized nature. It has been recently found that UV–Vis light can control the spin distribution of some [Cu(dmit)2]−2 salts in a direct and reversible way. In this work, we study the optical response of these salts and the origin of the differences observed in the EPR spectra under UV–Vis irradiation by means of wave function-based quantum chemistry methods. The low-lying states of the complex have been characterized and the electronic transitions with a non-negligible oscillator strength have been identified. The population of the corresponding excited states promoted by the UV–Vis absorption produces significant changes in the spin distribution, and could explain the changes observed in the system upon illumination. The interaction between neighbor [Cu(dmit)2]−2 complexes is weakly ferromagnetic, consistent with the relative orientation of the magnetic orbitals and the crystal packing, but in disagreement with previous assignments. Our results put in evidence the complex electronic structure of the [Cu(dmit)2]−2 radical and the relevance of a multideterminantal approach for an adequate analysis of their properties. © 2019 by the authors. |
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2019 |
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2019-11-06T19:05:09Z |
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2019-11-06T19:05:09Z |
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2019 |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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info:eu-repo/semantics/article |
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Artículo |
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publishedVersion |
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Molecules; Vol. 24, Núm. 6 |
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1420-3049 |
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https://hdl.handle.net/20.500.12585/8723 |
| dc.identifier.doi.none.fl_str_mv |
10.3390/molecules24061088 |
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Universidad Tecnológica de Bolívar |
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Repositorio UTB |
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Molecules; Vol. 24, Núm. 6 1420-3049 10.3390/molecules24061088 Universidad Tecnológica de Bolívar Repositorio UTB |
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https://hdl.handle.net/20.500.12585/8723 |
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eng |
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eng |
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Atribución-NoComercial 4.0 Internacional |
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application/pdf |
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MDPI AG |
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2019-11-06T19:05:09Z2019-11-06T19:05:09Z2019Molecules; Vol. 24, Núm. 61420-3049https://hdl.handle.net/20.500.12585/872310.3390/molecules24061088Universidad Tecnológica de BolívarRepositorio UTBMetal dithiolene complexes—M(dmit)2—are key building blocks for magnetic, conducting, and optical molecular materials, with singular electronic structures resulting from the mixing of the metal and dmit ligand orbitals. Their use in the design of magnetic and conducting materials is linked to the control of the unpaired electrons and their localized/delocalized nature. It has been recently found that UV–Vis light can control the spin distribution of some [Cu(dmit)2]−2 salts in a direct and reversible way. In this work, we study the optical response of these salts and the origin of the differences observed in the EPR spectra under UV–Vis irradiation by means of wave function-based quantum chemistry methods. The low-lying states of the complex have been characterized and the electronic transitions with a non-negligible oscillator strength have been identified. The population of the corresponding excited states promoted by the UV–Vis absorption produces significant changes in the spin distribution, and could explain the changes observed in the system upon illumination. The interaction between neighbor [Cu(dmit)2]−2 complexes is weakly ferromagnetic, consistent with the relative orientation of the magnetic orbitals and the crystal packing, but in disagreement with previous assignments. Our results put in evidence the complex electronic structure of the [Cu(dmit)2]−2 radical and the relevance of a multideterminantal approach for an adequate analysis of their properties. © 2019 by the authors.Departamento Administrativo de Ciencia, Tecnología e Innovación, COLCIENCIAS: 1411712-51515, Ministerio de Economía y Competitividad, Federación Española de Enfermedades Raras: CTQ-2015-69019-PRecurso electrónicoapplication/pdfengMDPI AGhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessAtribución-NoComercial 4.0 Internacionalhttp://purl.org/coar/access_right/c_abf2https://www2.scopus.com/inward/record.uri?eid=2-s2.0-85063113670&doi=10.3390%2fmolecules24061088&partnerID=40&md5=dc7eb755437594c043ecdde8f0681586Scopus 41662282200Scopus 6701633179Light-induced control of the spin distribution on Cu–dithiolene complexes: A correlated ab initio studyinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb1CASSCF/CASPT2 calculationsDmit radicalsMagnetismSpin controlUV–Vis spectrumChemistryElectron spin resonanceLightMagnetMagnetismQuantum theoryElectron Spin Resonance SpectroscopyLightMagneticsMagnetsQuantum theoryZapata-Rivera, J.Calzado, C.J.Day, P., Coronado, E., Molecular materials combining magnetic and conducting properties (2005) Magnetism: Molecules to Materials, , Wiley-VCH Verlag GmbH & Co. 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A, 108, pp. 2851-2858Aquilante, F., Autschbach, J., Carlson, R.K., Chibotaru, L.F., Delcey, M.G., De Vico, L., Fdez Galván, I., Gagliardi, L., Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table (2016) J. Comput. Chem., 37, pp. 506-541Maynau, D., (1998) Casdi Package Developed at The Laboratoire De Physique Quantique, , Université Paul Sabatier: Toulouse, FranceBen Amor, N., Maynau, D., Size-consistent self-consistent configuration interaction from a complete active space (1998) Chem. Phys. Lett., 286, pp. 211-220http://purl.org/coar/resource_type/c_6501ORIGINALDOI10_3390molecules24061088.pdfapplication/pdf2575202https://repositorio.utb.edu.co/bitstream/20.500.12585/8723/1/DOI10_3390molecules24061088.pdfccf7546aa6113fe319c2e3f609ac3e9bMD51TEXTDOI10_3390molecules24061088.pdf.txtDOI10_3390molecules24061088.pdf.txtExtracted texttext/plain78318https://repositorio.utb.edu.co/bitstream/20.500.12585/8723/4/DOI10_3390molecules24061088.pdf.txta2389b09fb47ef8ae6b7f8241cb6b920MD54THUMBNAILDOI10_3390molecules24061088.pdf.jpgDOI10_3390molecules24061088.pdf.jpgGenerated Thumbnailimage/jpeg88607https://repositorio.utb.edu.co/bitstream/20.500.12585/8723/5/DOI10_3390molecules24061088.pdf.jpg8c6de9b8d183a3d8f594b0cfd029accdMD5520.500.12585/8723oai:repositorio.utb.edu.co:20.500.12585/87232020-10-23 04:44:34.702Repositorio Institucional UTBrepositorioutb@utb.edu.co |