Issue 35, 2014
From the journal:

Physical Chemistry Chemical Physics

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

Daniel Kinzel,a   Shmuel Zilbergb  and  Leticia González*a  

* Corresponding authors

a Institute of Theoretical Chemistry, University of Vienna, Währinger Straße 17, 1090 Vienna, Austria
E-mail: leticia.gonzalez@univie.ac.at

b Institute of Chemistry and the Lise-Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel

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

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Article information

DOI
https://doi.org/10.1039/C4CP01456A
Article type
Communication
Submitted
04 Apr 2014
Accepted
25 Jul 2014
First published
25 Jul 2014
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2014,16, 18686-18689

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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

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