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

2017 ◽  
Vol 46 (22) ◽  
pp. 7194-7209 ◽  
Author(s):  
Tobias Setzer ◽  
Christian Lennartz ◽  
Andreas Dreuw
Keyword(s):  
Theoretical Study ◽  
Isomerization Reaction ◽  
Iridium Complexes ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Brönsted Acid

The strongly acid-dependent mer–fac isomerization reaction of homoleptic carbenic iridium complexes used in PhOLEDs has been investigated quantum chemically.

The interaction of cis-2-butene over a 10-ring Brönsted acid site of zeolite: a theoretical study

2003 ◽  
Vol 192 (1-2) ◽  
pp. 63-72 ◽  
Author(s):  
Humberto Soscun ◽  
Javier Hernández ◽  
Olga Castellano ◽  
Federico Arrieta ◽  
Fernando Ruette ◽  
...  
Keyword(s):  
Acid Site ◽  
Theoretical Study ◽  
Bronsted Acid ◽  
Zeolite A ◽  
Brønsted Acid ◽  
Bronsted Acid Site ◽  
Brønsted Acid Site ◽  
Brönsted Acid

Theoretical study on the origin of enantioselectivity in the primary amine–Brønsted acid catalyzed epoxidation of cyclic enones

2013 ◽  
Vol 24 (24) ◽  
pp. 1598-1604 ◽  
Author(s):  
Pingli Lv ◽  
Rongxiu Zhu ◽  
Tongxiang Lu ◽  
Steven E. Wheeler ◽  
Dongju Zhang ◽  
...  
Keyword(s):  
Primary Amine ◽  
Theoretical Study ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Brönsted Acid ◽  
Cyclic Enones ◽  
Acid Catalyzed
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