Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00547507" target="_blank" >RIV/61388955:_____/21:00547507 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/21:00548402 RIV/00216208:11310/21:10442263
Result on the web
<a href="http://hdl.handle.net/11104/0323719" target="_blank" >http://hdl.handle.net/11104/0323719</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.1c05236" target="_blank" >10.1021/acs.jpcb.1c05236</a>
Alternative languages
Result language
angličtina
Original language name
Theoretical Investigation of the Effect of Alkylation and Bromination on Intersystem Crossing in BODIPY-Based Photosensitizers
Original language description
Halogenated and alkylated BODIPY derivatives are reported as suitable candidates for their use as photosensitizers in photodynamic therapy due to their efficient intersystem crossing (ISC) between states of different spin multiplicities. Spin–orbit couplings (SOCs) are evaluated using an effective one-electron spin–orbit Hamiltonian for brominated and alkylated BODIPY derivatives to investigate the quantitative effect of alkyl and bromine substituents on ISC. BODIPY derivatives containing bromine atoms have been found to have significantly stronger SOCs than alkylated BODIPY derivatives outside the Frank–Condon region while they are nearly the same at local minima. Based on calculated time-dependent density functional theory (TD-DFT) vertical excitation energies and SOCs, excited-state dynamics of three BODIPY derivatives were further explored with TD-DFT surface hopping molecular dynamics employing a simple accelerated approach. Derivatives containing bromine atoms have been found to have very similar lifetimes, which are much shorter than those of the derivatives possessing just the alkyl moieties. However, both bromine atoms and alkyl moieties reduce the HOMO/LUMO gap, thus assisting the derivatives to behave as efficient photosensitizers.
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
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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
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
1520-5207
Volume of the periodical
125
Issue of the periodical within the volume
42
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
11617-11627
UT code for WoS article
000713415000003
EID of the result in the Scopus database
2-s2.0-85118711001