A theoretical study on the mechanistic highlights behind the Brønsted-acid dependent mer-fac isomerization of homoleptic carbenic iridium complexes for PhOLEDs

Dalton Transactions : an International Journal of Inorganic Chemistry
Tobias SetzerAndreas Dreuw

Abstract

Recently, a successful Brønsted-acid mediated geometric isomerization of the meridional homoleptic carbenic iridium(iii) complexes tris-(N-phenyl,N-methyl-benzimidazol-2-yl)iridium(iii) (1) and tris-(N-phenyl,N-benzyl-benzimidazol-2-yl)iridium(iii) (2) into their facial form has been reported. In the present work the pronounced acid-dependency of this particular isomerization procedure is revisited and additional mechanistic pathways are taken into account. Moreover, the acid-induced material decomposition is addressed. All calculations are carried out using density functional theory (DFT) while the environmental effects in solution are accounted for by the COSMO-RS model. The simulated results clearly reveal the outstanding importance of the complex interplay between acid strength, coordinating power of the corresponding base and the steric influence of the ligand system in contrast to the plain calculation of minimum energy pathways for selected complexes. Eventually, general rules to enhance the material-specific reaction yields are provided.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jun 12, 2003·Journal of the American Chemical Society·Arnold B TamayoMark E Thompson
Apr 25, 2006·Physical Chemistry Chemical Physics : PCCP·Florian Weigend
May 8, 2008·Angewandte Chemie·Chiung-Fang ChangChung-Chih Wu
Jul 2, 2008·Inorganic Chemistry·Etienne BaranoffMd K Nazeeruddin
Aug 18, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Etienne BaranoffMd Khaja Nazeeruddin
Jul 7, 2011·Chemistry : a European Journal·Cheng-Han HsiehChien-Hong Cheng
Oct 26, 2011·Journal of the American Chemical Society·Youngmin YouStephen J Lippard
Mar 21, 2012·Journal of Computational Chemistry·Peter Deglmann, Stephan Schenk
Jul 18, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·I IwakuraY Koide
Sep 30, 2015·Scientific Reports·Lihua LuChung-Hang Leung
Apr 29, 2016·Chemistry : a European Journal·Beatriz EguillorChuanjun Xia
Feb 28, 2017·Chemical Communications : Chem Comm·Jaroslaw G OsiakHans-Hermann Johannes

❮ Previous
Next ❯

Citations

May 31, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Yoshiki JinsenjiHisako Sato

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.