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Molecules
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Electrophilic & Nucleophilic Substitution
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Electrophilic & Nucleophilic Substitution

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (31 May 2013) | Viewed by 12534

Special Issue Editor

Prof. Dr. Michael De Rosa

E-Mail Website
Guest Editor
Department of Chemistry, Penn State Brandywine, 25 Yearsley Mill Road, Media, PA 19063, USA
Interests: pyrroles; aminopyrroles; electrophilic aromatic substitution by addition-elimination; electrophilic aromatic substitution; N-chlorination; inverse electron demand Diels-Alder reactions; S_N AR; tautomerism

Special Issue Information

Dear Colleagues,

In 1934, in a Chemical Society Chemical Reviews paper entitled “Principles of an electronic theory of organic reactions”, Ingold introduced the terms electrophilic and nucleophilic into chemistry. Since then they have become basic concepts used to explain electrophile-nucleophile combinations. Physical organic chemists have developed scales/equations to quantify these effects based on model reactions; electronic factors have been considered; more recently theoreticians have used density-functional theory (DFT) to create indices or descriptors of electrophilicity and nucleophilicity. This issue aims to bring together a representative sample of current experimental and theoretical work in this area.

Prof. Dr. Michael De Rosa
Guest Editor

Submission

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed Open Access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs).

Keywords

  • electrophilic substitution or addition
  • nucleophilic substitution or addition
  • electrophile-nucleophile combinations
  • superelectrophiles
  • scales/indices of electrophilicity and nucleophilicity
  • theoretical Studies

Published Papers (2 papers)

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Research

412 KiB  
Article
Understanding the Nucleophilic Character and Stability of the Carbanions and Alkoxides of 1-(9-Anthryl)ethanol and Derivatives
by Ramsés E. Ramírez, Cirilo García-Martínez and Francisco Méndez
Molecules 2013, 18(9), 10254-10265; https://doi.org/10.3390/molecules180910254 - 22 Aug 2013
Cited by 6 | Viewed by 5795
Abstract
The nucleophilic character and stability of the carbanions vs. alkoxides derived from 2,2,2-trifluoro-1-(9-anthryl)ethanol and 1-(9-anthryl)ethanol containing X electron-releasing and X electron-acceptor substituents attached to C-10, have been studied at the B3LYP/6-31+G(d,p) level of theory. Results analyzed in terms of the absolute gas-phase [...] Read more.
The nucleophilic character and stability of the carbanions vs. alkoxides derived from 2,2,2-trifluoro-1-(9-anthryl)ethanol and 1-(9-anthryl)ethanol containing X electron-releasing and X electron-acceptor substituents attached to C-10, have been studied at the B3LYP/6-31+G(d,p) level of theory. Results analyzed in terms of the absolute gas-phase acidity, Fukui function, the local hard and soft acids and bases principle, and the molecular electrostatic potential, show that the central ring of the 9-anthryl group confers an ambident nucleophilic character and stabilizes the conjugated carbanion by electron-acceptor delocalization. Full article
(This article belongs to the Special Issue Electrophilic & Nucleophilic Substitution)
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373 KiB  
Article
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H−
by Marcel Swart and F. Matthias Bickelhaupt
Molecules 2013, 18(7), 7726-7738; https://doi.org/10.3390/molecules18077726 - 3 Jul 2013
Cited by 2 | Viewed by 6047
Abstract
We report here a benchmark study on the bimolecular nucleophilic substitution (SN2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density [...] Read more.
We report here a benchmark study on the bimolecular nucleophilic substitution (SN2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density functional methods are compared for their reliability regarding these reference data. Full article
(This article belongs to the Special Issue Electrophilic & Nucleophilic Substitution)
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