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Materials 2010, 3(8), 4214-4251; doi:10.3390/ma3084214

Charge-Transfer Interactions in Organic Functional Materials

Department of Chemistry, Center for Theoretical Sciences, and Center for Quantum Science and Engineering, National Taiwan University, Taipei, Taiwan;
* Author to whom correspondence should be addressed.
Received: 11 July 2010 / Accepted: 30 July 2010 / Published: 5 August 2010
(This article belongs to the Special Issue Organic Electronic Materials)
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Our goal in this review is three-fold. First, we provide an overview of a number of quantum-chemical methods that can abstract charge-transfer (CT) information on the excited-state species of organic conjugated materials, which can then be exploited for the understanding and design of organic photodiodes and solar cells at the molecular level. We stress that the Composite-Molecule (CM) model is useful for evaluating the electronic excited states and excitonic couplings of the organic molecules in the solid state. We start from a simple polyene dimer as an example to illustrate how interchain separation and chain size affect the intercahin interaction and the role of the charge transfer interaction in the excited state of the polyene dimers. With the basic knowledge from analysis of the polyene system, we then study more practical organic materials such as oligophenylenevinylenes (OPVn), oligothiophenes (OTn), and oligophenylenes (OPn). Finally, we apply this method to address the delocalization pathway (through-bond and/or through-space) in the lowest excited state for cyclophanes by combining the charge-transfer contributions calculated on the cyclophanes and the corresponding hypothetical molecules with tethers removed. This review represents a step forward in the understanding of the nature of the charge-transfer interactions in the excited state of organic functional materials.
Keywords: charge-transfer; cyclophane; organic materials; composite-molecule; molecule-in-molecule charge-transfer; cyclophane; organic materials; composite-molecule; molecule-in-molecule
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Lin, H.-C.; Jin, B.-Y. Charge-Transfer Interactions in Organic Functional Materials. Materials 2010, 3, 4214-4251.

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