Insertion reaction of a nucleophilic carbene. A molecular orbital theoretical study

1978 ◽  
Vol 100 (9) ◽  
pp. 2660-2664 ◽  
Author(s):  
Herbert Kollmar
Keyword(s):  
Molecular Orbital ◽  
Theoretical Study ◽  
Insertion Reaction

A theoretical study of the structures and stabilities of C2H3S+ ions

1987 ◽  
Vol 65 (6) ◽  
pp. 1209-1213 ◽  
Author(s):  
Christopher F. Rodriquez ◽  
Alan C. Hopkinson
Keyword(s):  
Experimental Observation ◽  
Molecular Orbital ◽  
Global Minimum ◽  
Theoretical Study ◽  
Saddle Points ◽  
Intramolecular Rearrangement ◽  
Molecular Orbital Calculations ◽  
Dissociation Channel ◽  
Transition Structures

Abinitio molecular orbital calculations at the 6-31G* level have been used to locate eight minima and five saddle points on the C2H3S+ hypersurface. The thioacetyl ion, H3CCS+ (1), is the global minimum and the 1-thiovinyl cation (4), 106 kJ mol−1 higher, is the next lowest. Interconversion of 1 and 4 has the highest barrier calculated for this surface (250 kJ mol−1 above 4) but all transition structures to intramolecular rearrangement are lower than the energies of the dissociation products. These results are consistent with the experimental observation that there is only one dissociation channel for ions C2H3S+, regardless of the structure of organosulphur compound from which C2H3S+ was produced. Comparisons are made with the C2H3O+ hypersurface.

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 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
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