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- Title
DFT/TDDFT, NPA, and AIM-based study of the molecular switching properties of photocyclization and metallochromism of the DAE complexes.
- Authors
Ye, Jinting; Wang, Li; Wang, Hongqiang; Pan, Xiumei; Xie, Haiming; Qiu, Yongqing
- Abstract
Diarylethene (DAE), the ubiquitous photochromic unit, is one of the most promising candidates for well-recognized optoelectronic applications. In this paper, the relationship between reversible photoisomerization/metallochromic properties and second-order nonlinear optical (NLO) responses for a new photochromism based on DAE with a benzyl-linked 8-aminoquinoline-2-aminomethylpyridine unit (<bold>1O</bold>) has been systematically investigated by using density functional theory. Our results show that closed-ring (<bold>1C</bold>) comprising DAE unit was shown to be capable of exhibiting both large static first hyperpolarizabilities <italic>β</italic>tot (1.075 × 10−28 esu) and large switch ratio <italic>β</italic>ratio ~ 31 with corresponding open-ring because of the better delocalization of the <italic>π</italic>-electron system, the more obvious degree of charge transfer and the smaller transition energy in the closed-ring. When the metal ions have been injected in open-ring (<bold>1O*M</bold>), we observed a larger NLO response compared with the corresponding open-ring <bold>1O</bold>. However, it can slightly decrease the <italic>β</italic>tot values in <bold>1C*M</bold>. Natural bonding orbital and atom in molecules analysis provide a better understanding for the property differences in metallochromic process. We hope this research would be beneficial for further theoretical and experimental studies on large second-order NLO switches applications.
- Subjects
DIARYLETHENE; OPTICAL properties; PHOTOISOMERIZATION; COLORING of metals; ABSORPTION spectra; MOLECULAR switches; PHOTOCYCLIZATION; DENSITY functional theory
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, Vol 137, Issue 2, p0
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-018-2204-5