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- Title
Exploring photochemistry of 2-(phenylazo)pyridine dye by using TDDFT/DFT methods.
- Authors
Tongying, Pornthip; Yoopensuk, Suthirat; Leesakul, Nararak; Tantirungrotechai, Yuthana
- Abstract
The non-emissive behaviour of 2-(phenylazo)pyridine, azpy, observed in the fluorescence experiment was explained by investigating its photoisomerisation mechanism. By using the Density Functional Theory and Time-dependent Density Functional Theory (DFT/TDDFT) methods, the two-dimensional potential energy surfaces in the ground state, and the first and second excited states which are relevant to the trans-to- cis isomerisation were constructed. The pathways related to the inversion, rotation and their concerted motion of the phenyl and pyridyl groups around NN bond were considered. The energy profiles depend not only on the type of pathways but also on the moving group. The concerted-inversion pathways show the possibility of S1/ S2 and S0/ S1 conical intersections. The relaxation through such intersections should increase the non-radiative transition rate to the extent that the compound does not emit fluorescence. © 2011 Canadian Society for Chemical Engineering
- Subjects
PYRIDINE; FLUORESCENCE; PHOTOISOMERIZATION; DENSITY functionals; FUNCTIONAL analysis
- Publication
Canadian Journal of Chemical Engineering, 2012, Vol 90, Issue 4, p860
- ISSN
0008-4034
- Publication type
Article
- DOI
10.1002/cjce.20678