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

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

Chemical Physics Letters ◽

10.1016/0009-2614(96)00923-2 ◽

1996 ◽

Vol 260 (5-6) ◽

pp. 558-564 ◽

Cited By ~ 66

Author(s):

Mikhail N. Glukhovtsev ◽

Robert D. Bach ◽

Addy Pross ◽

Leo Radom

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Sn2 Reactions

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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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