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

0550050 - ÚOCHB 2023 RIV CH eng J - Journal Article
Nachimuthu, S. - Wu, L.-T. - Kaleta, Jiří - Yu, H.-Y. - Wu, P.-R. - Jiang, J.-C.
The role of π-donors/acceptors in molecular rotors towards development of ambient blue light sensors - A density functional theory study.
Materials Chemistry and Physics. Roč. 277, February (2022), č. článku 125563. ISSN 0254-0584. E-ISSN 1879-3312
R&D Projects: GA ČR(CZ) GA20-13745S
Institutional support: RVO:61388963
Keywords : molecular rotors * blue light * π-Donors/acceptors * UV/Vis spectra * thermal helix * DFT/TDDFT
OECD category: Organic chemistry
Impact factor: 4.6, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.matchemphys.2021.125563

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.
Permanent Link: http://hdl.handle.net/11104/0325901