Jump to main content
Jump to site search

Issue 44, 2015
Previous Article Next Article

Impacts of terminal modification of [Ru(phen)2dppz]2+ on the luminescence properties: a theoretical study

Author affiliations

Abstract

[Ru(phen)2dppz]2+ and other closely related ruthenium(II) complexes containing π-extended ligands were found to be non or weakly emissive in water, while exhibiting significant luminescence intensity growth when bound to DNA, however, a satisfactory interpretation has not been provided on this “light switch” mechanism. In the present study, we investigated the vertical transitions and triplet excited states of [Ru(phen)2dppz]2+ (1), [Ru(phen)2dppzi]2+ (2) and [Ru(phen)2dppz-idzo]2+ (3) in the gas phase and aqueous solution, through time dependent-density functional theory (TDDFT). Based on the optimized 3MLCT and 3LLCT structures and energies, we found that the 3MLCT state might be responsible for the emissions of the complexes. Interesting connections between the singlet vertical transitions and the luminescence properties were noticed. Through ZORA-TDDFT calculation with perturbative SOC, we evaluated the intersystem crossing between the lowest singlet excited state, and both 3MLCT state and 3LLCT state, which gave a reasonable explanation for the luminescence properties of these complexes.

Graphical abstract: Impacts of terminal modification of [Ru(phen)2dppz]2+ on the luminescence properties: a theoretical study

Back to tab navigation

Supplementary files

Article information


Submitted
31 Aug 2015
Accepted
07 Oct 2015
First published
07 Oct 2015

Dalton Trans., 2015,44, 19264-19274
Article type
Paper
Author version available

Impacts of terminal modification of [Ru(phen)2dppz]2+ on the luminescence properties: a theoretical study

X. Gao, S. Shi, J. Yao, J. Zhao and T. Yao, Dalton Trans., 2015, 44, 19264
DOI: 10.1039/C5DT03373J

Social activity

Search articles by author

Spotlight

Advertisements