Theoretical studies of inorganic and organometallic reaction mechanisms. 1. Cis labilization in carbonyl substitution reactions of hexacoordinate chromium(0) and manganese(I) pentacarbonyl complexes

1989 ◽  
Vol 28 (18) ◽  
pp. 3524-3529 ◽  
Author(s):  
Randall D. Davy ◽  
Michael B. Hall
Keyword(s):  
Reaction Mechanisms ◽  
Theoretical Studies ◽  
Substitution Reactions ◽  
Carbonyl Substitution

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.

The mechanism of carbonyl substitution reactions of Ir4(CO)12−nLn (n=0−3)

1993 ◽  
Vol 205 (2) ◽  
pp. 175-179 ◽  
Author(s):  
Brian F.G. Johnson ◽  
Yvonne V. Roberts
Keyword(s):  
Substitution Reactions ◽  
Carbonyl Substitution

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.

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