The performance of B3-LYP density functional theory in describing SN2 reactions at saturated carbon

Reaction density functional theory (RxDFT), combining quantum DFT with classical DFT, has been employed to investigate the solvent effect and free energy profiles of SN2 reactions in aqueous solution.

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Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F-(X = F, Cl, CN, OH, SH, NH2, PH2)

The Journal of Physical Chemistry A ◽

10.1021/jp012892a ◽

2001 ◽

Vol 105 (50) ◽

pp. 11327-11346 ◽

Cited By ~ 76

Author(s):

Jason M. Gonzales ◽

R. Sidney Cox ◽

Shawn T. Brown ◽

Wesley D. Allen ◽

Henry F. Schaefer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Sn2 Reactions

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Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results

The Journal of Organic Chemistry ◽

10.1021/acs.joc.1c02387 ◽

2021 ◽

Author(s):

Lucía Morán-González ◽

Maria Besora ◽

Feliu Maseras

Keyword(s):

Density Functional Theory ◽

Statistical Analysis ◽

Density Functional ◽

Functional Theory ◽

Sn2 Reactions ◽

Optimal Descriptor

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Potential Energy Surfaces of the Gas-Phase SN2 Reactions X- + CH3X = XCH3 + X- (X = F, Cl, Br, I): A Comparative Study by Density Functional Theory and ab Initio Methods

Journal of the American Chemical Society ◽

10.1021/ja00102a034 ◽

1994 ◽

Vol 116 (23) ◽

pp. 10645-10656 ◽

Cited By ~ 99

Author(s):

Liqun Deng ◽

Vicenc Branchadell ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Comparative Study ◽

Gas Phase ◽

Potential Energy Surfaces ◽

Density Functional ◽

Ab Initio Methods ◽

Functional Theory ◽

Sn2 Reactions ◽

Energy Surfaces

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BN-Doped Graphene and Single-Walled Carbon Nanotubes for the Catalysis of SN2 Reactions: Insights from Density Functional Theory Modeling

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b05315 ◽

2019 ◽

Vol 123 (38) ◽

pp. 8188-8199

Author(s):

Inês Alves ◽

Alexandre L. Magalhães

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Theory ◽

Single Walled Carbon ◽

Sn2 Reactions ◽

Doped Graphene ◽

Walled Carbon Nanotubes

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Solvent Effects on the Symmetric and Asymmetric SN2 Reactions in the Acetonitrile Solution: A Reaction Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c00607 ◽

2020 ◽

Vol 124 (15) ◽

pp. 3114-3122 ◽

Cited By ~ 2

Author(s):

Weiqiang Tang ◽

Jihao Zhao ◽

Peng Jiang ◽

Xiaofei Xu ◽

Shuangliang Zhao ◽

...

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Acetonitrile Solution ◽

Density Functional Theory Study ◽

Functional Theory ◽

Sn2 Reactions

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Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Cited By ~ 1

Author(s):

Martin Gleditzsch ◽

Marc Jäger ◽

Lukáš F. Pašteka ◽

Armin Shayeghi ◽

Rolf Schäfer

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Beam Deflection ◽

Functional Theory ◽

Doping Effects ◽

Depth Analysis ◽

Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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