Theoretical study of the CH4+F→CH3+FH reaction. I. Ab initio reaction path

1996 ◽  
Vol 105 (8) ◽  
pp. 3152-3159 ◽  
Author(s):  
J. C. Corchado ◽  
J. Espinosa‐García
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Reaction Path

scholarly journals Theoretical Study of the H-+CH3Cl SN2 Reaction

1979 ◽  
Vol 32 (10) ◽  
pp. 2289 ◽  
Author(s):  
ER Talaty ◽  
JJ Woods ◽  
G Simons
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Reaction Path ◽  
Planar Structure ◽  
Sn2 Reaction ◽  
Leaving Group ◽  
Leaving Groups

A theoretical study of the C3v reaction path of the H- + CH3Cl → CH4+Cl- SN2 reaction with the use of the GAUSSIAN 70 program reveals an earlier departure of the leaving group than in other ab initio studies of similar reactions involving poorer leaving groups, and predicts an intermediate planar structure that is highly ionic and which should be represented as a tight ion triplet, H-[CH3+]Cl-.

DFT and ab initio theoretical study for the CF3S+CO reaction

2011 ◽  
Vol 132 (1) ◽  
pp. 15-18 ◽  
Author(s):  
Yaru Pan ◽  
Yizhen Tang ◽  
Rongshun Wang
Keyword(s):  
Ab Initio ◽  
Theoretical Study

Proton-induced collision dynamics on potential prebiotic sulfur species

2018 ◽  
Vol 20 (14) ◽  
pp. 9084-9089 ◽  
Author(s):  
Marie-Christine Bacchus-Montabonel
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Theoretical Study ◽  
Collision Dynamics ◽  
Sulfur Species ◽  
Hcn Oligomers ◽  
Induced Charge

The role of sulfur in proton-induced charge transfer is analyzed through an ab initio theoretical study of mercaptoacetonitrile HSCH2CN with related HCN oligomers.

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