Authors:	Förster, Christoph Osthues, Helena Schwab, Dominik Doltsinis, Nikos L. Heinze, Katja
Title:	Quantum chemical study of the pressure-dependent phosphorescence of [Cr(ddpd)(2)](3+) in the solid state
Online publication date:	16-Jun-2023
Year of first publication:	2023
Language:	english
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.
DDC:	540 Chemie 540 Chemistry and allied sciences
Institution:	Johannes Gutenberg-Universität Mainz
Department:	FB 09 Chemie, Pharmazie u. Geowissensch.
Place:	Mainz
ROR:	https://ror.org/023b0x485
DOI:	http://doi.org/10.25358/openscience-9188
Version:	Published version
Publication type:	Zeitschriftenaufsatz
License:	CC BY
Information on rights of use:	https://creativecommons.org/licenses/by/4.0/
Journal:	ChemPhysChem 24 12
Pages or article number:	e202300165
Publisher:	Wiley-VCH
Publisher place:	Weinheim
Issue date:	2023
ISSN:	1439-4235
Publisher DOI:	10.1002/cphc.202300165
Appears in collections:	DFG-491381577-H