Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints

Publikationstyp:
Zeitschriftenaufsatz
Metadaten:
Autoren
  • M Sulpizi
  • U Rothlisberger
  • A Laio
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000235065700001&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.1142/S0219633605001957
eISSN
1793-6888
Externe Identifier
  • Clarivate Analytics Document Solution ID: 008UH
ISSN
0219-6336
Ausgabe der Veröffentlichung
4
Zeitschrift
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Schlüsselwörter
  • radical anion dissociation
  • solvent effects
  • QM/MM
  • free energy calculation
  • electron transfer
Paginierung
985 - 999
Datum der Veröffentlichung
2005
Status
Published
Titel
Electron transfer induced dissociation of chloro-cyano-benzene radical anion: Driving chemical reactions via charge restraints
Sub types
  • Article
Ausgabe der Zeitschrift
4

Datenquelle: Web of Science (Lite)

Andere Metadatenquellen:
Abstract
<jats:p> We introduce a new quantum mechanics/molecular mechanics based method to drive electron transfer reactions. Our approach uses the dynamically restrained electrostatic potential derived charges of the quantum atoms<jats:sup>1</jats:sup> as a reaction coordinate, and allows an estimation of the free energy barrier of the electron transfer process. Moreover, it provides an accurate description of the electronic structure changes and of the nuclear reorganization associated with the reaction. We use the method to describe the electron-transfer induced dissociation of the m-chloro-cyano-benzene radical anion in aqueous solution. The reaction is triggered by solvent reorganization by a change in the coordination water shell around the cyano nitrogen atom. At the onset of the reaction, charge-spin segregation is observed. The negative charge is transferred to the leaving Cl , while the spin density localizes on the non-saturated carbon atom of the benzene ring. The calculated free energy barrier of dissociation is in good quantitative agreement with the experimental data. </jats:p>
Autoren
  • MARIALORE SULPIZI
  • URSULA ROTHLISBERGER
  • ALESSANDRO LAIO
DOI
10.1142/s0219633605001957
eISSN
1793-6888
ISSN
0219-6336
Ausgabe der Veröffentlichung
04
Zeitschrift
Journal of Theoretical and Computational Chemistry
Sprache
en
Online publication date
2011
Paginierung
985 - 999
Datum der Veröffentlichung
2005
Status
Published
Herausgeber
World Scientific Pub Co Pte Lt
Herausgeber URL
http://dx.doi.org/10.1142/s0219633605001957
Datum der Datenerfassung
2019
Titel
ELECTRON TRANSFER INDUCED DISSOCIATION OF CHLORO-CYANO-BENZENE RADICAL ANION: DRIVING CHEMICAL REACTIONS VIA CHARGE RESTRAINTS
Ausgabe der Zeitschrift
04

Datenquelle: Crossref

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