On the Computational Design of Azobenzene-Based Multi-State Photoswitches

被引：5

作者：

Moreno, Miquel ^{[1
]}

Lluch, Jose M. ^{[1
,2
]}

Gelabert, Ricard ^{[1
]}

机构：

[1] Univ Autonoma Barcelona, Dept Quim, Barcelona 08193, Spain

[2] Univ Autonoma Barcelona, Inst Biotecnol & Biomed IBB, Barcelona 08193, Spain

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2022年 / 23卷 / 15期

关键词：

molecular photoswitches; azobenzene dimers; theoretical photochemistry; absorption spectra; BASIS-SETS; ENERGY SURFACES; ISOMERIZATION; DYNAMICS; PHOTOISOMERIZATION; FLUOROAZOBENZENES; SWITCHES; INSIGHTS;

D O I：

10.3390/ijms23158690

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In order to theoretically design multi-state photoswitches with specific properties, an exhaustive computational study is first carried out for an azobenzene dimer that has been recently synthesized and experimentally studied. This study allows for a full comprehension of the factors that govern the photoactivated isomerization processes of these molecules so to provide a conceptual/computational protocol that can be applied to generic multi-state photoswitches. From this knowledge a new dimer with a similar chemical design is designed and also fully characterized. Our theoretical calculations predict that the new dimer proposed is one step further in the quest for a double photoswitch, where the four metastable isomers could be selectively interconverted through the use of different irradiation sequences.

引用

页数：20

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