Jump to main content
Jump to site search

Issue 35, 2014
Previous Article Next Article

Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics

Author affiliations

Abstract

Ab initio non-adiabatic dynamics is used to monitor the attack of CH3+ to benzene. The results show that in the gas phase the reaction is ultrafast and is governed by a single electron transfer producing a radical pair.

Graphical abstract: Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics

Back to tab navigation

Supplementary files

Publication details

The article was received on 04 Apr 2014, accepted on 25 Jul 2014 and first published on 25 Jul 2014


Article type: Communication
DOI: 10.1039/C4CP01456A
Author version
available:
Download author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 18686-18689
  • Open access: Creative Commons BY-NC license
  •   Request permissions

    Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics

    D. Kinzel, S. Zilberg and L. González, Phys. Chem. Chem. Phys., 2014, 16, 18686
    DOI: 10.1039/C4CP01456A

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements