Diazasilene (SiNN): a comparison of coupled cluster methods with experiment and local density functional methods

1992 ◽  
Vol 96 (19) ◽  
pp. 7632-7634 ◽  
Author(s):  
Igor S. Ignatyev ◽  
Henry F. Schaefer
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Coupled Cluster ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Coupled Cluster Methods ◽  
Local Density Functional ◽  
Cluster Methods

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

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