Quantum Chemical Study of the Pressure-dependent Phosphorescence of [Cr(ddpd)2]3+ in the Solid State
- Publikationstyp:
- Zeitschriftenaufsatz
- Metadaten:
-
- Autoren
- Christoph Foerster
- Helena Osthues
- Dominik Schwab
- Nikos L Doltsinis
- Katja Heinze
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000975790600001&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1002/cphc.202300165
- eISSN
- 1439-7641
- Externe Identifier
- Clarivate Analytics Document Solution ID: J2ZE4
- PubMed Identifier: 36988001
- ISSN
- 1439-4235
- Ausgabe der Veröffentlichung
- 12
- Zeitschrift
- CHEMPHYSCHEM
- Schlüsselwörter
- chromium
- luminescence
- pressure
- quantum chemical calculations
- spin-flip
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Titel
- Quantum Chemical Study of the Pressure-dependent Phosphorescence of [Cr(ddpd)<sub>2</sub>]<SUP>3+</SUP> in the Solid State
- Sub types
- Article
- Ausgabe der Zeitschrift
- 24
Datenquelle: Web of Science (Lite)
- Andere Metadatenquellen:
-
- Abstract
- <jats:title>Abstract</jats:title><jats:p>The chromium(III) complex [Cr(ddpd)<jats:sub>2</jats:sub>][BF<jats:sub>4</jats:sub>]<jats:sub>3</jats:sub>shows two spin‐flip emission bands in the near‐infrared spectral region. These bands shift bathochromically by −14.1 and −7.7 cm<jats:sup>−1</jats:sup> kbar<jats:sup>−1</jats:sup>under hydrostatic pressure (<jats:italic>Angew. Chem. Int. Ed</jats:italic>.<jats:bold>2018</jats:bold>,<jats:italic>57</jats:italic>, 11069). The present study elucidates the structural changes of the chromium(III) cations under pressure using density functional theory with periodic boundary conditions and the resulting effects on the excited state energies using high‐level CASSCF‐NEVPT2 calculations. The differences of the bands in pressure sensitivity are traced back to a different orbital occupation of the intraconfigurational excited states.</jats:p>
- Autoren
- Christoph Förster
- Helena Osthues
- Dominik Schwab
- Nikos L Doltsinis
- Katja Heinze
- DOI
- 10.1002/cphc.202300165
- eISSN
- 1439-7641
- ISSN
- 1439-4235
- Ausgabe der Veröffentlichung
- 12
- Zeitschrift
- ChemPhysChem
- Sprache
- en
- Online publication date
- 2023
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Herausgeber
- Wiley
- Herausgeber URL
- http://dx.doi.org/10.1002/cphc.202300165
- Datum der Datenerfassung
- 2023
- Titel
- Quantum Chemical Study of the Pressure‐dependent Phosphorescence of [Cr(ddpd)<sub>2</sub>]<sup>3+</sup>in the Solid State
- Ausgabe der Zeitschrift
- 24
Datenquelle: Crossref
- Abstract
- The chromium(III) complex [Cr(ddpd)<sub>2</sub> ][BF<sub>4</sub> ]<sub>3</sub> shows two spin-flip emission bands in the near-infrared spectral region. These bands shift bathochromically by -14.1 and -7.7 cm<sup>-1</sup> kbar<sup>-1</sup> under hydrostatic pressure (Angew. Chem. Int. Ed. 2018, 57, 11069). The present study elucidates the structural changes of the chromium(III) cations under pressure using density functional theory with periodic boundary conditions and the resulting effects on the excited state energies using high-level CASSCF-NEVPT2 calculations. The differences of the bands in pressure sensitivity are traced back to a different orbital occupation of the intraconfigurational excited states.
- Addresses
- Department of Chemistry, Johannes Gutenberg University Mainz, Duesbergweg 10-14, 55128, Mainz, Germany.
- Autoren
- Christoph Förster
- Helena Osthues
- Dominik Schwab
- Nikos L Doltsinis
- Katja Heinze
- DOI
- 10.1002/cphc.202300165
- eISSN
- 1439-7641
- Externe Identifier
- PubMed Identifier: 36988001
- Funding acknowledgements
- German Research Foundation: CRC 1459
- Deutsche Forschungsgemeinschaft: CRC 1459
- Open access
- false
- ISSN
- 1439-4235
- Ausgabe der Veröffentlichung
- 12
- Zeitschrift
- Chemphyschem : a European journal of chemical physics and physical chemistry
- Schlüsselwörter
- Cations
- Chromium
- Sprache
- eng
- Medium
- Print-Electronic
- Online publication date
- 2023
- Paginierung
- e202300165
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Publisher licence
- CC BY
- Datum der Datenerfassung
- 2023
- Titel
- Quantum Chemical Study of the Pressure-dependent Phosphorescence of [Cr(ddpd)<sub>2</sub> ]<sup>3+</sup> in the Solid State.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 24
Datenquelle: Europe PubMed Central
- Abstract
- The chromium(III) complex [Cr(ddpd)2 ][BF4 ]3 shows two spin-flip emission bands in the near-infrared spectral region. These bands shift bathochromically by -14.1 and -7.7 cm-1 kbar-1 under hydrostatic pressure (Angew. Chem. Int. Ed. 2018, 57, 11069). The present study elucidates the structural changes of the chromium(III) cations under pressure using density functional theory with periodic boundary conditions and the resulting effects on the excited state energies using high-level CASSCF-NEVPT2 calculations. The differences of the bands in pressure sensitivity are traced back to a different orbital occupation of the intraconfigurational excited states.
- Autoren
- Christoph Förster
- Helena Osthues
- Dominik Schwab
- Nikos L Doltsinis
- Katja Heinze
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/36988001
- DOI
- 10.1002/cphc.202300165
- eISSN
- 1439-7641
- Funding acknowledgements
- German Research Foundation: CRC 1459
- Ausgabe der Veröffentlichung
- 12
- Zeitschrift
- Chemphyschem
- Schlüsselwörter
- chromium
- luminescence
- pressure
- quantum chemical calculations
- spin-flip
- Cations
- Chromium
- Sprache
- eng
- Country
- Germany
- Paginierung
- e202300165
- Datum der Veröffentlichung
- 2023
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2023
- Titel
- Quantum Chemical Study of the Pressure-dependent Phosphorescence of [Cr(ddpd)2 ]3+ in the Solid State.
- Sub types
- Journal Article
- Ausgabe der Zeitschrift
- 24
Datenquelle: PubMed
- Author's licence
- CC-BY
- Autoren
- Christoph Förster
- Helena Osthues
- Dominik Schwab
- Nikos L Doltsinis
- Katja Heinze
- Hosting institution
- Universitätsbibliothek Mainz
- Sammlungen
- DFG-491381577-H
- Resource version
- Published version
- DOI
- 10.1002/cphc.202300165
- Funding acknowledgements
- Deutsche Forschungsgemeinschaft (DFG)|491381577|Open-Access-Publikationskosten 2022–2024 Universität Mainz - Universitätsmedizin
- File(s) embargoed
- false
- Open access
- true
- ISSN
- 1439-4235
- Ausgabe der Veröffentlichung
- 12
- Zeitschrift
- ChemPhysChem
- Schlüsselwörter
- 540 Chemie
- 540 Chemistry and allied sciences
- Sprache
- eng
- Open access status
- Open Access
- Paginierung
- e202300165
- Datum der Veröffentlichung
- 2023
- Public URL
- https://openscience.ub.uni-mainz.de/handle/20.500.12030/9205
- Herausgeber
- Wiley-VCH
- Datum der Datenerfassung
- 2023
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2023
- Zugang
- Public
- Titel
- Quantum chemical study of the pressure-dependent phosphorescence of [Cr(ddpd)(2)](3+) in the solid state
- Ausgabe der Zeitschrift
- 24
Files
quantum_chemical_study_of_the-20230607095934286.pdf
Datenquelle: OPENSCIENCE.UB
- Beziehungen:
-