Tuning of the Electronic and Optical Properties of Oligothiophenes via Cyano Substitution: A Joint Experimental and Theoretical Study
Tuning of the Electronic and Optical Properties of Oligothiophenes via Cyano Substitution: A Joint Experimental and Theoretical Study
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DOI：
10.1021/jp970085z
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发表时间：
1997-06
影响因子：
3.3
通讯作者：
F. Demanze;J. Cornil;F. Garnier;G. Horowitz;P. Valat;A. Yassar;A. Lazzaroni;J. Brédas
中科院分区：
文献类型：
--
作者：
F. Demanze;J. Cornil;F. Garnier;G. Horowitz;P. Valat;A. Yassar;A. Lazzaroni;J. Brédas
合成了氰基取代的二噻吩和三噻吩衍生物，并对其进行了电化学和光学表征。的实验数据进行了比较的量子化学计算的结果，以合理化的噻吩低聚物作为氰基取代基的数量和位置的函数的前沿水平的演变。这个问题是特别相关的有机发光二极管和场效应晶体管的背景下，以确定有效的电子传输（n型）低聚噻吩衍生物的设计所需的取代模式。实验和理论结果表明，氰基功能化允许微调的噻吩化合物的电子和光学性质。
Cyano-substituted bi- and terthiophene derivatives have been synthesized and characterized both electrochemically and optically. The experimental data are compared to the results of quantum-chemical calculations in order to rationalize the evolution of the frontier levels of the thiophene oligomers as a function of the number and position of the cyano substituents. This issue is of particular relevance in the context of organic light-emitting diodes and field-effect transistors to determine the substitution pattern required for the design of efficient electron-transporting (n-type) oligothiophene derivatives. The experimental and theoretical results demonstrate that the cyano functionalization allows for a fine-tuning of the electronic and optical properties of the thiophene compounds.