Spin- Orbit Treatment of UV- vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl-Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10126085" target="_blank" >RIV/00216208:11310/12:10126085 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/12:00384548
Result on the web
<a href="http://dx.doi.org/10.1021/jp305461z" target="_blank" >http://dx.doi.org/10.1021/jp305461z</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp305461z" target="_blank" >10.1021/jp305461z</a>
Alternative languages
Result language
angličtina
Original language name
Spin- Orbit Treatment of UV- vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl-Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis
Original language description
The lowest-lying spectral transitions in [ReX(CO)3(bpy)] (X = Cl, Br, I; bpy = 2,2'-bipyridine) complexes were calculated by means of spin-orbit time-dependent density functional theory (SO-TD-DFT) and spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Computational results are compared with absorption spectra measured in different solvents and used to qualitatively explain the temperature dependence of the phosphorescence decay parameters that were measured forthe whole series of complexes. Spin-orbit excited-state calculations interpret their electronic absorption spectra as arising from a bunch of spin mixed states with a singlet component of only 50-90% (depending on the halide), and attribute the phosphorescence decay to thermal population of spin-mixed states with a substantial singlet character.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CG - Electrochemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LD11086" target="_blank" >LD11086: Quantum chemical interpretation and prediction of spectral characteristics of heavy transition metal complexes</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
ISSN
1089-5639
e-ISSN
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Volume of the periodical
116
Issue of the periodical within the volume
46
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
11319-11329
UT code for WoS article
000311460400030
EID of the result in the Scopus database
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