NDLI: Electronic Properties of p-Xylylene and p-Phenylene Chains Subjected to Finite Bias Voltages: A New Highly Conducting Oligophenyl Structure

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Electronic Properties of p-Xylylene and p-Phenylene Chains Subjected to Finite Bias Voltages: A New Highly Conducting Oligophenyl Structure

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Ramos-berdullas, Nicolas Mandado, Marcos
Description	Author Affiliation: Ramos-Berdullas N ( Department of Physical Chemistry, University of Vigo, Lagoas-Marcosende s/n, 36310 Vigo, Spain.)
Abstract	Recently, experimental and theoretical determination of electric currents induced by finite bias voltages in p-xylylene chains attached to gold contacts revealed higher conductance of these systems in comparison with p-phenylene homologous chains. To gain more insight into the conducting properties of these oligophenyl structures, ab initio studies were carried out on the electronic properties of two different p-xylylene-like chains (pX1 and pX2) and the p-phenylene (pP) chain attached to gold contacts, with molecular formulas $AuCH_{2}(C_{6}H_{4})_{n}CH_{2}Au$ (n=1–5), $Au_{2}C(C_{6}H_{4})_{n}CAu_{2}$ (n=1–5), and $Au(C_{6}H_{4})_{n}Au$ (n=1–5), respectively. The molecules were subjected to finite bias voltages ranging from 0 to 5 V. Analysis of the intramolecular electron transfer and electron delocalization revealed a completely opposite response to electric perturbation of pX2 in comparison with pX1 and pP. Thus, in pX2 the applied voltage causes an increase in the electron delocalization within the rings together with a large electron transfer and energetic stabilization. On the contrary, the same voltages partially destroy the electron delocalization in pX1 and pP, produce a large local electron polarization in the benzene rings, and a smaller energetic stabilization. These differences can be rationalized in terms of the role played by polarized valence bond structures in the total wave function. Theoretical estimation of the I/V profiles indicates that pX2 chains are much better electronic conductors than pX1 and pP.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	11
Volume Number	19
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2013-03-11
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Cycloparaffins Chemistry Organogold Compounds Xylenes Electric Conductivity Electrons Molecular Structure Research Support, Non-U.S. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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