The important role of the Mo–Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical study

2014 ◽  
Vol 43 (30) ◽  
pp. 11478-11492 ◽  
Author(s):  
Yue Chen ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Theoretical Study ◽  
Catalytic Synthesis ◽  
Structure And Bonding

The reaction mechanism of catalytic synthesis of benzene from alkynes by the Mo–Mo quintuple bond and the electronic structure and bonding nature of dimetallacyclobutadiene and dimetallabenzyne were studied theoretically.

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N 5 ) 2 : A theoretical study

2019 ◽  
Vol 67 (2) ◽  
pp. 235-241 ◽  
Author(s):  
Zhiyuan Ding ◽  
Pin Gao ◽  
Ming Lu ◽  
Guixiang Wang ◽  
Xuedong Gong
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Structure And Bonding

Theoretical study of NHC-catalyzed C-S bond cleavage and reconstruction reaction: Mechanism, stereoselectivity, and role of catalyst

2021 ◽  
Author(s):  
Yang Wang ◽  
Yue Liu ◽  
Kaili Gong ◽  
Han Zhang ◽  
Yu Lan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Functional Theory

A theoretical study of the mechanism of the N-heterocyclic carbene (NHC)-catalyzed C-S bond cleavage and reconstruction reaction of unsaturated thioesters was conducted using density functional theory (DFT). The origin of...

Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55

2020 ◽  
Vol 22 (21) ◽  
pp. 11783-11796
Author(s):  
Bo Zhu ◽  
Masahiro Ehara ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Valence Band ◽  
Theoretical Study ◽  
Oxidation Catalysis ◽  
Propene Oxidation ◽  
Key Factor

This theoretical study elucidated the reaction mechanism of propene oxidation on Pd55 and Rh55 particles and disclosed that d valence band-top energy is a key factor in determining the catalytic activity.

A theoretical study of the electronic structure and bonding of the monoclinic phase of Mg2NiH4Mg2NiH4

2007 ◽  
Vol 32 (18) ◽  
pp. 4943-4948 ◽  
Author(s):  
P JASEN ◽  
E GONZALEZ ◽  
G BRIZUELA ◽  
O NAGEL ◽  
G GONZALEZ ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Monoclinic Phase ◽  
Theoretical Study ◽  
Structure And Bonding
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