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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F11%3A10102921" target="_blank" >RIV/00216208:11310/11:10102921 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388955:_____/11:00358472

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.ccr.2010.12.027" target="_blank" >http://dx.doi.org/10.1016/j.ccr.2010.12.027</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ccr.2010.12.027" target="_blank" >10.1016/j.ccr.2010.12.027</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 presenta 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 characterizedby 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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 presenta 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 characterizedby 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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Coordination Chemistry Reviews

ISSN

0010-8545

e-ISSN

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Svazek periodika

255

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

975-989

Kód UT WoS článku

000289663500023

EID výsledku v databázi Scopus

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