Gutenberg Open Science: Quantum chemical study of the pressure-dependent phosphorescence of [Cr(ddpd)(2)](3+) in the solid state

Please use this identifier to cite or link to this item: http://doi.org/10.25358/openscience-9188

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DC Field	Value	Language
dc.contributor.author	Förster, Christoph	-
dc.contributor.author	Osthues, Helena	-
dc.contributor.author	Schwab, Dominik	-
dc.contributor.author	Doltsinis, Nikos L.	-
dc.contributor.author	Heinze, Katja	-
dc.date.accessioned	2023-06-16T09:13:22Z	-
dc.date.available	2023-06-16T09:13:22Z	-
dc.date.issued	2023	-
dc.identifier.uri	https://openscience.ub.uni-mainz.de/handle/20.500.12030/9205	-
dc.description.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.	en_GB
dc.description.sponsorship	Deutsche Forschungsgemeinschaft (DFG)\|491381577\|Open-Access-Publikationskosten 2022–2024 Universität Mainz - Universitätsmedizin	-
dc.language.iso	eng	de
dc.rights	CC BY	*
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/	*
dc.subject.ddc	540 Chemie	de_DE
dc.subject.ddc	540 Chemistry and allied sciences	en_GB
dc.title	Quantum chemical study of the pressure-dependent phosphorescence of [Cr(ddpd)(2)](3+) in the solid state	en_GB
dc.type	Zeitschriftenaufsatz	de
dc.identifier.doi	http://doi.org/10.25358/openscience-9188	-
jgu.type.dinitype	article	en_GB
jgu.type.version	Published version	de
jgu.type.resource	Text	de
jgu.organisation.department	FB 09 Chemie, Pharmazie u. Geowissensch.	de
jgu.organisation.number	7950	-
jgu.organisation.name	Johannes Gutenberg-Universität Mainz	-
jgu.rights.accessrights	openAccess	-
jgu.journal.title	ChemPhysChem	de
jgu.journal.volume	24	de
jgu.journal.issue	12	de
jgu.pages.alternative	e202300165	de
jgu.publisher.year	2023	-
jgu.publisher.name	Wiley-VCH	de
jgu.publisher.place	Weinheim	de
jgu.publisher.issn	1439-4235	de
jgu.organisation.place	Mainz	-
jgu.subject.ddccode	540	de
dc.date.updated	2023-06-07T07:59:33Z	-
jgu.publisher.licence	CC BY	-
jgu.publisher.doi	10.1002/cphc.202300165	de
elements.object.id	157254	-
elements.object.labels	chromium	-
elements.object.labels	luminescence	-
elements.object.labels	pressure	-
elements.object.labels	quantum chemical calculations	-
elements.object.labels	spin-flip	-
elements.object.labels	chromium	-
elements.object.labels	luminescence	-
elements.object.labels	pressure	-
elements.object.labels	quantum chemical calculations	-
elements.object.labels	spin-flip	-
elements.object.labels	0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics	-
elements.object.labels	0306 Physical Chemistry (incl. Structural)	-
elements.object.labels	0307 Theoretical and Computational Chemistry	-
elements.object.labels	Chemical Physics	-
elements.object.labels	3403 Macromolecular and materials chemistry	-
elements.object.labels	3406 Physical chemistry	-
elements.object.type	journal-article	-
jgu.organisation.ror	https://ror.org/023b0x485	-
Appears in collections:	DFG-491381577-H

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