Complicated Electronic Process of C–C σ-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study

2012 ◽  
Vol 31 (23) ◽  
pp. 8189-8199 ◽  
Author(s):  
Atsushi Ishikawa ◽  
Yudai Tanimura ◽  
Yoshihide Nakao ◽  
Hirofumi Sato ◽  
Shigeyoshi Sakaki
Keyword(s):  
Bond Activation ◽  
Theoretical Study ◽  
Iridium Complexes ◽  
Electronic Process

Phosphorescent Binuclear Iridium Complexes Based on Terpyridine–Carboxylate: An Experimental and Theoretical Study

2011 ◽  
Vol 50 (17) ◽  
pp. 8197-8206 ◽  
Author(s):  
Eugen S. Andreiadis ◽  
Daniel Imbert ◽  
Jacques Pécaut ◽  
Adrian Calborean ◽  
Ilaria Ciofini ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Iridium Complexes

Layered Chirality Relay Model in Rh(I)-Mediated Enantioselective C–Si Bond Activation: A Theoretical Study

2020 ◽  
Vol 22 (6) ◽  
pp. 2124-2128 ◽  
Author(s):  
Shihan Liu ◽  
Tao Zhang ◽  
Lei Zhu ◽  
Fenru Liu ◽  
Ruopeng Bai ◽  
...  
Keyword(s):  
Bond Activation ◽  
Theoretical Study

H–Ge bond activation by tungsten carbonyls: An experimental and theoretical study

Polyhedron ◽  
2012 ◽  
Vol 31 (1) ◽  
pp. 622-631 ◽  
Author(s):  
Jarosław Handzlik ◽  
Andrzej Kochel ◽  
Teresa Szymańska-Buzar
Keyword(s):  
Bond Activation ◽  
Theoretical Study ◽  
Tungsten Carbonyls

C−H Bond Activation of Benzene and Methane by M(η2-O2CH)2(M = Pd or Pt). A Theoretical Study

2000 ◽  
Vol 19 (19) ◽  
pp. 3895-3908 ◽  
Author(s):  
Bishajit Biswas ◽  
Manabu Sugimoto ◽  
Shigeyoshi Sakaki
Keyword(s):  
Bond Activation ◽  
Theoretical Study

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.

Theoretical study of methane adsorption and C─H bond activation over Fe‐embedded graphene: Effect of external electric field

2019 ◽  
Vol 40 (32) ◽  
pp. 2819-2826
Author(s):  
Sombat Ketrat ◽  
Thana Maihom ◽  
Piti Treesukul ◽  
Bundet Boekfa ◽  
Jumras Limtrakul
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Bond Activation ◽  
Theoretical Study ◽  
Methane Adsorption

A coordinatively unsaturated iridium complex with an unsymmetrical redox-active ligand: (spectro)electrochemical and reactivity studies

2019 ◽  
Vol 48 (37) ◽  
pp. 13931-13942 ◽  
Author(s):  
Sebastian Sobottka ◽  
Margarethe Behr van der Meer ◽  
Estelle Glais ◽  
Uta Albold ◽  
Simon Suhr ◽  
...  
Keyword(s):  
Bond Activation ◽  
Iridium Complex ◽  
Iridium Complexes ◽  
Redox Active Ligand ◽  
Active Ligand ◽  
Redox Active ◽  
Metal Ligand

Metal–ligand cooperativity can be used in iridium complexes with an unsymmetrically substituted redox-active diamidobenzene ligand for bond activation reactions.

A Theoretical Study on Methane C—H Bond Activation by Bare [FeO]+/0/–

2017 ◽  
Vol 121 (18) ◽  
pp. 3501-3514 ◽  
Author(s):  
Yang Wang ◽  
Xiaoli Sun ◽  
Jun Zhang ◽  
Jilai Li
Keyword(s):  
Bond Activation ◽  
Theoretical Study

Reactions of Titanocene Bis(trimethylsilyl)acetylene Complexes with Carbodiimides: An Experimental and Theoretical Study of Complexation versus C–N Bond Activation

2012 ◽  
Vol 134 (38) ◽  
pp. 15979-15991 ◽  
Author(s):  
Martin Haehnel ◽  
Martin Ruhmann ◽  
Oliver Theilmann ◽  
Subhendu Roy ◽  
Torsten Beweries ◽  
...  
Keyword(s):  
Bond Activation ◽  
Theoretical Study
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