Intrinsic Reaction Coordinate Analysis of the Activation of CH4by Molybdenum Atoms: A Density Functional Theory Study of the Crossing Seams of the Potential Energy Surfaces

2008 ◽  
Vol 27 (2) ◽  
pp. 181-188 ◽  
Author(s):  
Zhen Guo ◽  
Zhuofeng Ke ◽  
David Lee Phillips ◽  
Cunyuan Zhao
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Energy Surfaces

Theoretical Investigation of the Decarbonylation of Acetaldehyde by Ni+2 Using Density Functional Theory

2013 ◽  
Vol 446-447 ◽  
pp. 168-171
Author(s):  
Hong Fei Liu ◽  
Xin Min Min ◽  
Hai Xia Yang
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Transition Metal Ions ◽  
Basis Sets ◽  
Functional Theory ◽  
Representative System ◽  
Energy Surfaces ◽  
Ground Potential

The decarbonylation of acetaldehyde assisted by Ni+2, which was selected as a representative system of transition metal ions assisted decarbonylation of acetaldehyde, has been investigated using density functional theory (B3LYP) in conjunction with the 6-31+G** basis sets in C,H,O atoms and Lanl2dz basis sets in Ni atom The geometries and energies of the reactants, intermediates, products and transition states relevant to the reaction were located on the triplet ground potential energy surfaces of [Ni, O, C2,H4]+2. Our calculations indicate the decarbonylation of acetaldehyde takes place through four steps, that is, encounter complexation, CC activation, aldehyde H-shift and nonreactive dissociation, it is that CC activation by Ni+2that lead to the decarbonylation of acetaldehyde.

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