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Department of Chemistry, Center for Theoretical Sciences, and Center for Quantum Science and Engineering, National Taiwan University, Taipei, Taiwan;





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Abstract 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. View Full-Text

Keywords: charge-transfer; cyclophane; organic materials; composite-molecule; molecule-in-molecule charge-transfer; cyclophane; organic materials; composite-molecule; molecule-in-molecule





Author: Hsin-Chieh Lin and Bih-Yaw Jin *

Source: http://mdpi.com/



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