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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10401 - Organic chemistry

Projekt

<a href="/cs/project/GA20-13745S" target="_blank" >GA20-13745S: Mohou světlem poháněné molekulární motory pohybovat mikroskopickými objekty?</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Materials Chemistry and Physics

ISSN

0254-0584

e-ISSN

1879-3312

Svazek periodika

277

Číslo periodika v rámci svazku

February

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

125563

Kód UT WoS článku

000732827200002

EID výsledku v databázi Scopus

2-s2.0-85120990225