Charge-Transfer-Induced Isomerization of DCNQI on Cu(100)

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Urban, Christian and Wang, Yang and Rodríguez Fernáncdez, Jonathan and Herranz, M.Angeles and Alcamí, Manuel and Martín, Nazario and Martín, Fernando and Gallego, José M. and Otero, Roberto and Miranda, Rodolfo (2014) Charge-Transfer-Induced Isomerization of DCNQI on Cu(100). Journal of Physical Chemistry.C, 118 (47). pp. 27388-27392. ISSN 1932-7447(print), 1932-7455(Online)

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Official URL: http://pubs.acs.org/doi/pdf/10.1021/jp508458y



Abstract

This article reports on the temperature-controlled irreversible transition between the two isomeric forms of the strong electron acceptor dicyano-pquinonediimine (DCNQI) on the Cu(100) surface. A combination of experiment (time-resolved, variable-temperature scanning tunneling microscopy, STM) and theory (density functional theory, DFT) shows that the isomerization barrier is lower than in the gas phase or solution due to the fact that charge transfer from the substrate modifies the bond configuration of the molecule, aromatizing the quinoid ring of DCNQI and enabling a more free rotation of the cyano groups with respect to the molecular axis.


Item Type:Article
Uncontrolled Keywords:Copper; Isomerization; Isomers; Scanning tunneling microscopy
Subjects:Sciences > Chemistry > Chemistry, Organic
ID Code:36012
Deposited On:29 Feb 2016 12:28
Last Modified:03 Mar 2016 10:01

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