S<sub>N</sub>2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN<sup>–</sup> + CH<sub>3</sub>Y [Y = F, Cl, Br, and I] Systems-Reference-Cited by-同舟云学术

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S_N2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN^– + CH₃Y [Y = F, Cl, Br, and I] Systems

Published:2022-02-02 Issue:6 Volume:126 Page:889-900
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kerekes Zsolt¹,Tasi Domonkos A.¹^ORCID,Czakó Gábor¹^ORCID

Affiliation:

1. MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary

Funder

Ministry of Human Capacities, Hungary

Momentum (Lend?let) Program of the Hungarian Academy of Sciences

Ministry of Innovation and Technology of Hungary from the National Research, Development and Innovation Fund

National Research, Development and Innovation Office-NKFIH

National Young Talent Scholarship

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c10448

Reference42 articles.

1. 55. Mechanism of substitution at a saturated carbon atom. Part IV. A discussion of constitutional and solvent effects on the mechanism, kinetics, velocity, and orientation of substitution

2. 257. Reaction kinetics and the Walden inversion. Part VI. Relation of steric orientation to mechanism in substitutions involving halogen atoms and simple or substituted hydroxyl groups

3. Chemical Dynamics Simulations of X– + CH3Y → XCH3 + Y– Gas-Phase SN2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms

4. Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces

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3. Competing C and N as Reactive Centers for Microsolvated Ambident Nucleophiles CN^–(H₂O)_n=0–3: A Theoretical Study of E2/S_N2 Reactions with CH₃CH₂X (X = Cl, Br, I);The Journal of Physical Chemistry A;2024-05-31

4. Shapeshifting Nucleophile Singly Hydrated Hydroperoxide Anion Leads to the Occurrence of the Thermodynamically Unfavored S_N2 Product;The Journal of Physical Chemistry A;2024-03-13

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