Theoretical Characterization of Charge Transport in One-Dimensional Collinear Arrays of Organic Conjugated Molecules

A great deal of interest has recently focused on host–guest systems consisting of one‐dimensional collinear arrays of conjugated molecules encapsulated in the channels of organic or inorganic matrices. Such architectures allow for controlled charge and energy migration processes between the interact...

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Bibliographic Details
Published in:Chemphyschem 2010-04, Vol.11 (5), p.1062-1068
Main Authors: Viani, Lucas, Olivier, Yoann, Athanasopoulos, Stavros, da Silva Filho, Demetrio A., Hulliger, Jürg, Brédas, Jean-Luc, Gierschner, Johannes, Cornil, Jérôme
Format: Article
Language:English
Subjects:
Chemistry
donor-acceptor systems
electron transfer
Exact sciences and technology
host-guest chemistry
Inorganic chemistry and origins of life
Organic chemistry
organic materials
Preparations and properties
quantum chemistry
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Summary:A great deal of interest has recently focused on host–guest systems consisting of one‐dimensional collinear arrays of conjugated molecules encapsulated in the channels of organic or inorganic matrices. Such architectures allow for controlled charge and energy migration processes between the interacting guest molecules and are thus attractive in the field of organic electronics. In this context, we characterize here at a quantum‐chemical level the molecular parameters governing charge transport in the hopping regime in 1D arrays built with different types of molecules. We investigate the influence of several parameters (such as the symmetry of the molecule, the presence of terminal substituents, and the molecular size) and define on that basis the molecular features required to maximize the charge carrier mobility within the channels. In particular, we demonstrate that a strong localization of the molecular orbitals in push–pull compounds is generally detrimental to the charge transport properties. Molecular parameters such as the symmetry of the molecule, the presence of terminal substituents, and the molecular size govern charge transport in the hopping regime in 1D arrays formed inside the channels of a host matrix (see figure). It is found that a strong localization of the molecular orbitals in push–pull compounds is detrimental to the charge transport properties.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.200900892