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Chen, K. J., Boucher, F. & Jacquemin, D. (2015) How Adsorption Onto TiO2 Modifies the Properties of Multiswitchable DTE Systems: Theoretical Insights. J. Phys. Chem. C, 119 16860–16869. 
Added by: Laurent Cournède (2016-03-10 18:36:41)
Type de référence: Article
DOI: 10.1021/acs.jpcc.5b05092
Numéro d'identification (ISBN etc.): 1932-7447
Clé BibTeX: Chen2015
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Catégories: ST2E
Mots-clés: absorption-spectra, diarylethene dimer, dithienylethene dimer, electronic-properties, energy-levels, functional perturbation-theory, optical-properties, photochromic reactivity, rutile tio2, sensitized tio2
Créateurs: Boucher, Chen, Jacquemin
Collection: J. Phys. Chem. C
Consultations : 3/519
Indice de consultation : 1%
Indice de popularité : 0.25%
Résumé     
In order to best employ multiphotochromes as complex molecular gates, each isomer should ideally have a distinct optical profile to be selectively addressable. In this ab initio DFT and TD-DFT study, we have modeled the electronic and properties of a series of dithienylethene (DTE) dimers grafted onto an anatase (101) surface. We seek to investigate how grafting onto a TiO2 surface modifies the energy levels and UV-visible spectra the dimers and enhances the asymmetry of the isomers: By extracting information froth the density of states, we have qualified the distinct degrees of interaction between the substrate and each isomeric configuration as CO {>} CC{>} OC {>} OO in order of decreasing electronic coupling: We subsequently use this information to interpret the UV vis spectra computed for the isomers. The results show that the grafted systems present new peaks and shifted S-1 energies compared with the isolated photochrome, suggesting that adsorption onto a TiO2 surface may induce an asymmetric character in the DTE dyad.
Added by: Laurent Cournède  
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