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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

Authors :
Muneaki Kamiya
Yutaka Imamura
Takahito Nakajima
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.

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