Ion Pair SN2 Reactions at Nitrogen:  A High-Level G2M(+) Computational Study

2004 ◽  
Vol 108 (34) ◽  
pp. 7079-7086 ◽  
Author(s):  
Yi Ren ◽  
San-Yan Chu
Keyword(s):  
Computational Study ◽  
Ion Pair ◽  
Sn2 Reactions ◽  
High Level

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)].

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Computational Study of the Release of H2 from Ammonia Borane Dimer (BH3NH3)2 and Its Ion Pair Isomers.

ChemInform ◽  
2007 ◽  
Vol 38 (48) ◽  
Author(s):  
Vinh Son Nguyen ◽  
Myrna H. Matus ◽  
Daniel J. Grant ◽  
Minh Tho Nguyen ◽  
David A. Dixon
Keyword(s):  
Computational Study ◽  
Ammonia Borane ◽  
Ion Pair
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