School of Chemistry, The University of Edinburgh, King's Buildings, West Mains Road, Edinburgh EH9 3JJ, UK.
J Phys Chem A. 2011 Jun 2;115(21):5435-42. doi: 10.1021/jp111456k. Epub 2011 May 10.
Selectively substituted indolo[3,2,1-jk] carbazole (IC) molecules have been synthesized through flash vacuum pyrolysis (FVP) and then electro-oxidized, resulting in the formation of redox-active and electronically conducting thin films consisting exclusively of three highly luminescent dimer species, the 2,2'-, 2,10'-, and 10,10'-coupled dimers. DFT calculation has enabled both the accurate calculation of monomer oxidation potentials and the prediction of the nature of the resulting dimers through consideration of the coupling of the oxidized monomer radical cations. This demonstrates that substituted ICs represent a class of molecules able to form redox-active and conducting dimer films of controlled composition upon oxidation and that DFT calculations can be used to inform the synthesis of specific IC monomers most likely to both produce electronically conducting thin-film materials and yield specific luminescent dimers with desirable materials properties.
通过闪速真空热解（FVP）合成了选择性取代的吲哚并[3,2,1-jk]咔唑（IC）分子，然后对其进行电氧化，形成了由三种高度发光的二聚体组成的氧化还原活性和导电薄膜，这三种二聚体分别是 2,2' - 、2,10' - 和 10,10' - 偶联二聚体。DFT 计算不仅能够准确计算单体的氧化电位，还能够通过考虑氧化单体自由基阳离子的耦合来预测二聚体的性质。这表明，取代的 IC 代表了一类分子，它们能够在氧化后形成具有可控组成的氧化还原活性和导电二聚体薄膜，并且 DFT 计算可以用于指导合成最有可能产生导电薄膜材料和具有理想材料性质的特定发光二聚体的特定 IC 单体。
