Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

2007 ◽  
Vol 28 (9) ◽  
pp. 1551-1560 ◽  
Author(s):  
Marcel Swart ◽  
Miquel Solà ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Nucleophilic Substitution ◽  
Density Functional ◽  
Coupled Cluster ◽  
Energy Landscapes ◽  
Substitution Reactions ◽  
Functional Theory ◽  
Nucleophilic Substitution Reactions ◽  
Coupled Cluster Methods ◽  
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)].

Nucleophilic Substitution Reactions of Cyclic Thiosulfinates Are Accelerated by Hyperconjugative Interactions

2019 ◽  
Author(s):  
Daniel Donnelly ◽  
Jeffrey Agar ◽  
Steven Lopez
Keyword(s):  
Density Functional Theory ◽  
Nucleophilic Substitution ◽  
Strain Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Free Energies ◽  
Substitution Reactions ◽  
Functional Theory ◽  
Nucleophilic Substitution Reactions

Strain energy has been shown to promote the nucleophilic substitution reactions of cyclic disulfides, the reactivities of cyclic thiosulfinate nucleophilic substitution is unexplored. We used density functional theory calculations [M06-2X/6-311++G(d,p)] to determine the activation and reaction free energies for the reactions of 3—10-membered cyclic thiosulfinates and cyclic disulfides with methyl thiolate.

Nucleophilic Substitution Reactions of Cyclic Thiosulfinates Are Accelerated by Hyperconjugative Interactions

2019 ◽  
Author(s):  
Daniel Donnelly ◽  
Jeffrey Agar ◽  
Steven Lopez
Keyword(s):  
Density Functional Theory ◽  
Nucleophilic Substitution ◽  
Strain Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Free Energies ◽  
Substitution Reactions ◽  
Functional Theory ◽  
Nucleophilic Substitution Reactions

Strain energy has been shown to promote the nucleophilic substitution reactions of cyclic disulfides, the reactivities of cyclic thiosulfinate nucleophilic substitution is unexplored. We used density functional theory calculations [M06-2X/6-311++G(d,p)] to determine the activation and reaction free energies for the reactions of 3—10-membered cyclic thiosulfinates and cyclic disulfides with methyl thiolate.

A computational study for the reaction mechanism of 2,2-azobis(isobutyronitrile)-initiated oxidative cleavage of the geminal alkenes

2021 ◽  
Author(s):  
Selçuk EŞSİZ ◽  
Uğur Bozkaya
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Oxidative Cleavage ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of 2,2-azobis(isobutyronitrile) (AIBN)-initiated aerobic oxidative cleavage of alkenes is carried out employing density functional theory (DFT) and high-level coupled-cluster methods, such as coupled-cluster singles and doubles with...

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