Nonadiabatic excited-state dynamics of ReCl(CO)3(bpy) in two different solvents
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00563307" target="_blank" >RIV/61388955:_____/22:00563307 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/22:43924998
Result on the web
<a href="https://hdl.handle.net/11104/0335304" target="_blank" >https://hdl.handle.net/11104/0335304</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d2cp02981b" target="_blank" >10.1039/d2cp02981b</a>
Alternative languages
Result language
angličtina
Original language name
Nonadiabatic excited-state dynamics of ReCl(CO)3(bpy) in two different solvents
Original language description
We present a study of excited-states relaxation of the complex ReCl(CO)3(bpy) (bpy = 2,2-bipyridine) using a nonadiabatic TD-DFT dynamics on spin-mixed potential energy surfaces in explicit acetonitrile (ACN) and dimethylsulfoxide (DMSO) solutions up to 800 fs. ReCl(CO)3(bpy) belongs to a group of important photosensitizers which show ultrafast biexponential subpicosecond fluorescence decay kinetics. The choice of solvents was motivated by the different excited-state relaxation dynamics observed in subpicosecond time-resolved IR (TRIR) experiments. Simulations of intersystem crossing (ISC) showed the development of spin-mixed states in both solvents. Transformation of time-dependent populations of spin-mixed states enabled to monitor the temporal evolution of individual singlet and triplet states, fitting of bi-exponential decay kinetics, and simulating the time-resolved fluorescence spectra that show only minor differences between the two solvents. Analysis of structural relaxation and solvent reorganization employing time-resolved proximal distribution functions pointed to the factors influencing the fluorescence decay time constants. Nonadiabatic dynamics simulations of time-evolution of electronic, molecular, and solvent structures emerge as a powerful technique to interpret time-resolved spectroscopic data and ultrafast photochemical reactivity.n
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
1463-9084
Volume of the periodical
24
Issue of the periodical within the volume
42
Country of publishing house
GB - UNITED KINGDOM
Number of pages
14
Pages from-to
25864-25877
UT code for WoS article
000871600700001
EID of the result in the Scopus database
2-s2.0-85141862345