Theoretical Study of the Olefin Insertion Reaction in the Heterobimetallic Pt(H)(PH3)2(SnCl3)(C2H4) Compound

1998 ◽  
Vol 17 (10) ◽  
pp. 1961-1967 ◽  
Author(s):  
Willian R. Rocha ◽  
Wagner B. De Almeida
Keyword(s):  
Theoretical Study ◽  
Insertion Reaction

Theoretical study on the insertion reaction of CH(X2Π) with CH4

1997 ◽  
Vol 75 (7) ◽  
pp. 996-1001 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ming-Bao Huang. ◽  
Ruo-Zhuang Liu
Keyword(s):  
Electron Correlation ◽  
Energy Surface ◽  
Theoretical Study ◽  
Reaction Path ◽  
Basis Sets ◽  
Insertion Reaction ◽  
Molecular Orbital Calculations ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical

The CH + CH4 reaction has been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to second and fourth orders with the 6-31G(d,p) and 6-311++G(2d,p) basis sets. An energetically feasible insertion reaction path has been found in the potential energy surface that confirms the experimental proposal for the mechanism of the CH + CH4 reaction. The feature of the mechanism for the CH + CH4 insertion reaction is found to be different from the feature of the mechanisms for the CH + NH3, CH + H2O, and CH + HF insertion reactions, but somewhat similar to that for the CH2 + CH4 insertion reaction. Energetic results for the CH + CH4 reactions are in agreement with experiment. Keywords: CH radical, methane, reaction mechanism.

Theoretical study of the insertion reaction of CH3O–H by singlet alkylidenecarbenes

2005 ◽  
Vol 414 (1-3) ◽  
pp. 174-179 ◽  
Author(s):  
Ran Fang ◽  
Zhi-Yuan Geng ◽  
Yong-Cheng Wang ◽  
Cun-Yuan Zhao ◽  
Li-Zi Yang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Insertion Reaction

Insertion reaction of ethylene into the Rh–H bond: A comparative theoretical study

2007 ◽  
Vol 439 (1-3) ◽  
pp. 69-75 ◽  
Author(s):  
Valber D. Silva ◽  
Roberta P. Dias ◽  
Willian R. Rocha
Keyword(s):  
Theoretical Study ◽  
Insertion Reaction

Theoretical study of the insertion reaction of singlet phosphinidene with hydrogen sulfide

2006 ◽  
Vol 2006 (5) ◽  
pp. 303-305 ◽  
Author(s):  
Ping Yin ◽  
Chunhua Wang ◽  
Hegen Zheng ◽  
Gui Yin ◽  
Taoyu Zhou
Keyword(s):  
Hydrogen Sulfide ◽  
Theoretical Study ◽  
Insertion Reaction
Sign in / Sign up

Export Citation Format

Share Document