Improving photosensitivity without changing thermal reactivity in photochromic diarylbenzenes based on accurate prediction by DFT calculations

1,2-Diarylbenzenes (DABs) have been developed as a new family of fast T-type photochromic switches. However, the molecular design strategy for DABs with desired optical and thermal properties is not established. In this work, we explored the best functional in quantum chemical calculations to predic...

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Bibliographic Details
Published in:Photochemical & photobiological sciences 2020-05, Vol.19 (5), p.644-653
Main Authors: Kitagawa, Daichi, Takahashi, Naoko, Nakahama, Tatsumoto, Kobatake, Seiya
Format: Article
Language:English
Subjects:
Absorption
Absorptivity
Biochemistry
Biomaterials
Chemistry
Density functional theory
Mathematical analysis
Optical properties
Photochromism
Photosensitivity
Physical Chemistry
Plant Sciences
Quantum chemistry
Switches
Thermal properties
Thermodynamic properties
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Summary:1,2-Diarylbenzenes (DABs) have been developed as a new family of fast T-type photochromic switches. However, the molecular design strategy for DABs with desired optical and thermal properties is not established. In this work, we explored the best functional in quantum chemical calculations to predict the properties of DABs. Furthermore, we newly designed and synthesized DABs based on the calculation using the best functional, resulting in the improvement of the photosensitivity in the UV-A region ( i.e. a shift of absorption to lower energies and an increase in the absorption coefficient) without changing the thermal back-reaction rate. The best functional to predict the optical and thermal properties of DABs in DFT calculations was elucidated.
ISSN:1474-905X
1474-9092
DOI:10.1039/d0pp00024h