| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 26801 | Journal of Photochemistry and Photobiology A: Chemistry | 2012 | 12 Pages |
A class of dithienylethenes and its possible derivatives is explored with Density Functional Theory (DFT) and Time-Dependent DFT methods. After a comparison of different functional performances, 15 dithienylethenes have been submitted to calculation at the B1B95/6-311G(d,p) level in order to get further insights on the substitution impact on the energetic and optical properties of both isomers. Aromatic, donor, acceptor and donor/acceptor series are investigated. Simultaneously, in a context of molecular design of new compounds with interesting spectroscopic properties, theoretical absorption features are linearly correlated to the experimental Hammet parameter σR, which allows a fast and efficient prediction of the first absorption wavelength.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► TD-DFT is used to investigate the spectral properties of dithienylethenes. ► The features of both open and closed-ring isomers are investigated. ► Open and closed isomers behave differently upon substitution effect. ► σR Hammet parameters reproduce the evolution of the first transition wavelength. ► Substituents with large σR enhance the contrast between on and off states.
