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On the electronic structure of neutral and ionic azobenzenes and their possible role as surface mounted molecular switches

  • We report quantum chemical calculations, mostly based on density functional theory, on azobenzene and substituted azobenzenes as neutral molecules or ions, in ground and excited states. Both the cis and trans configurations are computed as well as the activation energies to transform one isomer into the other and the possible reaction paths and reaction surfaces along the torsion and inversion modes. All calculations are done for the isolated species, but results are discussed in light of recent experiments aiming at the switching of surface mounted azobenzenes by scanning tunneling microscopes.

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Author:Gernot FüchselORCiD, Tillmann KlamrothORCiDGND, Jadranka Dokic, Peter SaalfrankORCiDGND
Pubmed Id:http://www.ncbi.nlm.nih.gov/pubmed?term=16913761
Parent Title (English):The journal of physical chemistry : B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry
Place of publication:Washington
Document Type:Article
Date of first Publication:2006/07/28
Year of Completion:2006
Release Date:2020/06/02
First Page:16337
Last Page:16345
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer Review:Referiert