Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 16. Oxidative Promotion of the Migratory Insertion of Carbon Monoxide in Cyclopentadienylmethyldicarbonyliron (II)

2000 ◽  
Vol 104 (31) ◽  
pp. 7324-7332 ◽  
Author(s):  
Zexing Cao ◽  
Shuqiang Niu ◽  
Michael B. Hall
Keyword(s):  
Carbon Monoxide ◽  
Reaction Mechanisms ◽  
Theoretical Studies ◽  
Migratory Insertion

THEORETICAL STUDIES ON THE COUPLING INTERACTIONS AND SELF-EXCHANGE REACTION MECHANISMS IN THE COMPLEXES OF NO WITH ONH AND NOH

2008 ◽  
Vol 07 (03) ◽  
pp. 435-446 ◽  
Author(s):  
PING LI ◽  
XIAOYAN XIE ◽  
YUXIANG BU ◽  
WEIHUA WANG ◽  
NANA WANG ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Exchange Reaction ◽  
Reaction Mechanisms ◽  
Natural Bond Orbital ◽  
Theoretical Studies ◽  
Exchange Reactions ◽  
Electron Transfer Mechanism ◽  
Proton Coupled Electron Transfer ◽  
Planar Geometries ◽  
Transfer Mechanisms

The coupling interactions and self-exchange reaction mechanisms between NO and ONH (NOH) have been systematically investigated at the B3LYP/6-311++G** level of theory. All the equilibrium complexes are characterized by the intermolecular H-bonds and co-planar geometries. The cisoid NOH/ON species is the most stable one among all the complexes considered due to the formation of an N – N bond. Moreover, all the cisoid complexes are found to be more stable than the corresponding transoid ones. The origin of the blueshifts occurring in the selected complexes has been explored, employing the natural bond orbital (NBO) calculations. Additionally, the proton transfer mechanisms for the self-exchange reactions have been proposed, i.e. they can proceed via the three-center proton-coupled electron transfer or five-center cyclic proton-coupled electron transfer mechanism.

Understanding propyl cyanide and its isomers formation: ab initio study of the spectroscopy and reaction mechanisms

2019 ◽  
Vol 21 (42) ◽  
pp. 23375-23384 ◽  
Author(s):  
Boutheïna Kerkeni ◽  
Victoria Gámez ◽  
Maria Luisa Senent ◽  
Nicole Feautrier
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Galactic Center ◽  
Theoretical Studies ◽  
Ab Initio Study ◽  
Star Forming ◽  
Branched Structures ◽  
Experimental And Theoretical Studies

Recent detection of propyl cyanide (C3H7CN) toward the Galactic Center star-forming source Sagittarius B2(N) with both linear and branched structures has stimulated many experimental and theoretical studies.

Stability of carbon monoxide oxidation process on gold nanoparticles

2020 ◽  
Vol 8 (1) ◽  
pp. 116-124
Author(s):  
P. P. Kostrobij ◽  
◽  
I. A. Ryzha ◽  
Keyword(s):  
Carbon Monoxide ◽  
Gold Nanoparticles ◽  
Reaction Mechanisms ◽  
Structural Changes ◽  
Oxidation Process ◽  
Lyapunov Method ◽  
Catalyst Surface ◽  
Carbon Monoxide Oxidation ◽  
One Step ◽  
The Stability

The stability conditions for mathematical models of carbon monoxide oxidation on the surface of gold nanoparticles are investigated. The cases of reaction mechanisms of one-step and step-by-step transformation of reagents are consecutively considered. Using the stability analysis by Lyapunov method, it is shown that models which take into account the possibility of structural changes of the catalyst surface can predict the occurrence of oscillatory mode in the system as a result of Hopf instability.

scholarly journals Arenium cation or radical cation? An insight into the cyclodehydrogenation reaction of 2-substituted binaphthyls mediated by Lewis acids

RSC Advances ◽  
2020 ◽  
Vol 10 (37) ◽  
pp. 21974-21985
Author(s):  
Patricia Camargo Solórzano ◽  
María T. Baumgartner ◽  
Marcelo Puiatti ◽  
Liliana B. Jimenez
Keyword(s):  
Radical Cation ◽  
Lewis Acid ◽  
Reaction Mechanisms ◽  
Lewis Acids ◽  
Acid Synthesis ◽  
Theoretical Studies ◽  
Insight Into

Cyclodehydrogenation reactions of 2-substituted binaphthyls induced by a Lewis acid. Synthesis and theoretical studies of the reaction mechanisms.

Sign in / Sign up

Export Citation Format

Share Document