Sensitivity of the photophysical properties of organometallic complexes to small chemical changes

Jacko, A. C., Powell, B. J. and McKenzie, Ross H. (2010) Sensitivity of the photophysical properties of organometallic complexes to small chemical changes. Journal of Chemical Physics, 133 12 Article # 124314: 124314.1-124314.13. doi:10.1063/1.3480981

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Author Jacko, A. C.
Powell, B. J.
McKenzie, Ross H.
Title Sensitivity of the photophysical properties of organometallic complexes to small chemical changes
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2010-09-01
Sub-type Article (original research)
DOI 10.1063/1.3480981
Open Access Status File (Publisher version)
Volume 133
Issue 12 Article # 124314
Start page 124314.1
End page 124314.13
Total pages 13
Place of publication Lancaster, Pa, USA
Publisher American Institute of Physics
Language eng
Formatted abstract
We investigate an effective model Hamiltonian for organometallic complexes that are widely used in optoelectronic devices. The two most important parameters in the model are J, the effective exchange interaction between the π and π * orbitals of the ligands, and ε*, the renormalized energy gap between the highest occupied orbitals on the metal and on the ligand. We find that the degree of metal-to-ligand charge transfer character of the lowest triplet state is strongly dependent on the ratio ε* /J. ε* is purely a property of the complex and can be changed significantly by even small variations in the complex's chemistry, such as replacing substituents on the ligands. We find that small changes in ε* /J can cause large changes in the properties of the complex, including the lifetime of the triplet state and the probability of injected charges (electrons and holes) forming triplet excitations. These results give some insight into the observed large changes in the photophysical properties of organometallic complexes caused by small changes in the ligands.
Keyword Density-functional Theory
Light-emitting Devices
Conjugated Polymers
Electronic states
Spectroscopy
Low-cost
Ligands
Models
Solvatochromism
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Received 23 May 2010; accepted 30 July 2010; published online 28 September 2010

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Mathematics and Physics
Official 2011 Collection
 
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Citation counts: TR Web of Science Citation Count  Cited 11 times in Thomson Reuters Web of Science Article | Citations
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Created: Sun, 31 Oct 2010, 10:08:05 EST