The role of π-donors/acceptors in molecular rotors towards development of ambient blue light sensors - A density functional theory study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00550050" target="_blank" >RIV/61388963:_____/22:00550050 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.matchemphys.2021.125563" target="_blank" >https://doi.org/10.1016/j.matchemphys.2021.125563</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.matchemphys.2021.125563" target="_blank" >10.1016/j.matchemphys.2021.125563</a>

Result language
angličtina
Original language name
The role of π-donors/acceptors in molecular rotors towards development of ambient blue light sensors - A density functional theory study
Original language description
A series of molecular rotors based on cyclopentane are taken into consideration to explore the influence of different π-donors/acceptors substitution on their efficiency in blue light detection. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods are used to investigate the electronic excitations and photophysical properties of the designed rotors. The influence of mono- and di-substitution on photoisomerization and thermal helix inversion reaction barriers are studied. We find that the di-substitution of a π-donor and a π-acceptor have improved the parent rotor's optical properties towards a longer wavelength. Especially, the rotor R2,3(NH2, CHO) exhibits the light response range in the blue region (∼408 nm) due to its narrow bandgap (4.94 eV). Our results show that although the substitution of π-donors/acceptors improved the photophysical properties, it has no significant influence on the overall rate-determining thermal helix inversion step barriers. This theoretical work provides new insight into the role of π-donors/acceptors substitution in designing blue light sensors.
Czech name
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Czech description
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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
10401 - Organic chemistry

Project
<a href="/en/project/GA20-13745S" target="_blank" >GA20-13745S: Could light-driven molecular motors propel microscopic objects?</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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