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Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO)3(phen)]+

SYSNO ASEP	0358472
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO)3(phen)]+
Author(s)	Baková, Radka (UFCH-W) Chergui, M. (CH) Daniel, CH. (FR) Vlček, Antonín (UFCH-W)_{RID, ORCID} Záliš, Stanislav (UFCH-W)_{RID, ORCID}
Source Title	Coordination Chemistry Reviews. - : Elsevier - ISSN 0010-8545 Roč. 255, 7-8 (2011), s. 975-989
Number of pages	15 s.
Language	eng - English
Country	NL - Netherlands
Keywords	rhenium ; carbonyl ; diimine
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	ME10124 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	LD11086 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40400503 - UFCH-W (2005-2011)
UT WOS	000289663500023
DOI	10.1016/j.ccr.2010.12.027
Annotation	Spin–orbit coupling (SOC) is an essential factor in photophysics of heavy transition metal complexes. By enabling efficient population of the lowest triplet state and its strong emission, it gives rise to a very interesting photophysical behavior and underlies photonic applications such as organic light emitting diodes (OLED) or luminescent imaging agents. SOC affects excited-state characters, relaxation dynamics, radiative and nonradiative decay pathways, as well as lifetimes and reactivity. We present a new photophysical model based on mixed-spin states, illustrated by relativistic spin–orbit TDDFT and MS-CASPT2 calculations of [Re(imidazole)(CO)3(1,10-phenanthroline)]+. An excited-state scheme is constructed from spin–orbit (SO) states characterized by their energies, double-group symmetries, parentages in terms of contributing spin-free singlets and triplets, and oscillator strengths of corresponding transitions from the ground state.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2012

Number of the records: 1