Počet záznamů: 1
Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO)3(phen)]+
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SYSNO ASEP 0358472 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin–orbit calculations of [Re(imidazole)(CO)3(phen)]+ Tvůrce(i) Baková, Radka (UFCH-W)
Chergui, M. (CH)
Daniel, CH. (FR)
Vlček, Antonín (UFCH-W) RID, ORCID
Záliš, Stanislav (UFCH-W) RID, ORCIDZdroj.dok. Coordination Chemistry Reviews. - : Elsevier - ISSN 0010-8545
Roč. 255, 7-8 (2011), s. 975-989Poč.str. 15 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova rhenium ; carbonyl ; diimine Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP ME10124 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy LD11086 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000289663500023 DOI 10.1016/j.ccr.2010.12.027 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2012
Počet záznamů: 1