Modeling excitation properties of iridium complexes
Publication type: Journal Article
Publication date: 2009-09-01
scimago Q3
wos Q3
SJR: 0.318
CiteScore: 4.1
Impact factor: 1.8
ISSN: 08943230, 10991395
DOI:
10.1002/poc.1531
Organic Chemistry
Physical and Theoretical Chemistry
Abstract
Five iridium Ir(III) complexes have been studied using B3P86, B3LYP, M05, M06, M05-2X, and M06-2X functionals within configuration interaction singles (CIS) and time dependent density functional theory (TDDFT) formalisms with the aim of finding theory level that would allow for reliable prediction of emission properties. Knowledge of these properties prior to synthesis may significantly facilitate rational design of organic light-emitting diodes (OLEDs). Our results indicate that the M05-2X functional gives excellent results in this respect for the class of complexes studied here with the exception of the (bsn)2Ir(acac) complex. We have shown that the discrepancy between the theoretical and experimental values for this complex is due to the presence of the sulfur atom. Copyright © 2009 John Wiley & Sons, Ltd.
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GOST
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Świderek K., Paneth P. Modeling excitation properties of iridium complexes // Journal of Physical Organic Chemistry. 2009. Vol. 22. No. 9. pp. 845-856.
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Świderek K., Paneth P. Modeling excitation properties of iridium complexes // Journal of Physical Organic Chemistry. 2009. Vol. 22. No. 9. pp. 845-856.
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RIS
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TY - JOUR
DO - 10.1002/poc.1531
UR - https://doi.org/10.1002/poc.1531
TI - Modeling excitation properties of iridium complexes
T2 - Journal of Physical Organic Chemistry
AU - Świderek, Katarzyna
AU - Paneth, Piotr
PY - 2009
DA - 2009/09/01
PB - Wiley
SP - 845-856
IS - 9
VL - 22
SN - 0894-3230
SN - 1099-1395
ER -
Cite this
BibTex (up to 50 authors)
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@article{2009_Świderek,
author = {Katarzyna Świderek and Piotr Paneth},
title = {Modeling excitation properties of iridium complexes},
journal = {Journal of Physical Organic Chemistry},
year = {2009},
volume = {22},
publisher = {Wiley},
month = {sep},
url = {https://doi.org/10.1002/poc.1531},
number = {9},
pages = {845--856},
doi = {10.1002/poc.1531}
}
Cite this
MLA
Copy
Świderek, Katarzyna, and Piotr Paneth. “Modeling excitation properties of iridium complexes.” Journal of Physical Organic Chemistry, vol. 22, no. 9, Sep. 2009, pp. 845-856. https://doi.org/10.1002/poc.1531.