Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 17. Unprecedented C−C Bond Activation at Rhodium(I) and Iridium(I)

The C–H functionalization has been extensively studied as a direct C–C bond forming reaction with high atomic efficiency. The efforts have also been made on the reaction using supported catalysts, which are superior in terms of catalyst separation from the reaction mixture and reusability. In this review, an overview of the C–H functionalization reactions, especially for Pd and Au supported catalysts will be described. In particular, we discuss reaction mechanisms, active species, leaching, reusability, etc. 1 Introduction 2 Types of supported metal catalysts and their active species 3 Modes of C–H bond activation 4 Oxidative C–H C–H coupling of aryl compounds 5 C–H C–H coupling where one side is aromatic 6 C–H acylation of aromatic compounds and related reactions 7 Conclusion

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

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633608003848 ◽

2008 ◽

Vol 07 (03) ◽

pp. 435-446 ◽

Cited By ~ 1

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.

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Theoretical studies on the chemical reaction mechanisms of an aluminum atom with carbon dioxide molecule

The Journal of Physical Chemistry ◽

10.1021/j100180a029 ◽

1992 ◽

Vol 96 (1) ◽

pp. 131-135 ◽

Cited By ~ 10

Author(s):

Shogo Sakai

Keyword(s):

Carbon Dioxide ◽

Chemical Reaction ◽

Reaction Mechanisms ◽

Aluminum Atom ◽

Theoretical Studies ◽

Carbon Dioxide Molecule ◽

Chemical Reaction Mechanisms

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04365a ◽

2019 ◽

Vol 21 (42) ◽

pp. 23375-23384 ◽

Cited By ~ 1

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.

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