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Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory
Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory
- Source :
- Chemical Physics Letters. 648:60-65
- Publication Year :
- 2016
- Publisher :
- Elsevier BV, 2016.
-
Abstract
- We study spin-forbidden transitions of Os polypyridyl sensitizers by two-component relativistic time-dependent density functional theory with the spin–orbit interaction based on Tamm–Dancoff approximation. The absorption spectra, including spin-forbidden-transition peaks, for the Os complexes are reasonably reproduced in comparison with the experimental ones. The extension of the conjugated lengths in the Os complexes is investigated and found to be effective to enhance photo absorption for spin-allowed transitions as well as spin-forbidden ones. This study provides fruitful information for a design of new dyes in terms of conjugation lengths.
- Subjects :
- Absorption spectroscopy
Chemistry
Component (thermodynamics)
General Physics and Astronomy
chemistry.chemical_element
02 engineering and technology
Time-dependent density functional theory
Conjugated system
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Molecular physics
0104 chemical sciences
Computational chemistry
Density functional theory
Osmium
Physical and Theoretical Chemistry
Absorption (chemistry)
0210 nano-technology
Spin (physics)
Subjects
Details
- ISSN :
- 00092614
- Volume :
- 648
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........da9277e6d7ba7fd625971f564d4641fe
- Full Text :
- https://doi.org/10.1016/j.cplett.2016.01.018