噻吩低聚物能级结构的量子化学研究

Quantum Chemical Study on the Energy Level Structure of Thiophene Oligomers

用量子化学方法计算了系列 EDOT低聚物的紫外 -可见吸收光谱和前线分子轨道 ,得到了相应的能级结构参数 .与实验值进行对比发现 ,计算值与实验值具有相同的变化趋势 .计算结果表明 ,通过选择性地改变共轭主链的长度、取代基的位置和取代基的类型 ,可以规律性地改变化合物光谱性质和能级结构 .

Thiophene-based monodispersed linear π-conjugated oligomers with a well-defined chemical structure are the subject of considerable current interest related to their potential applications as active material in organic electronics and photonic devices in molecular electronics. In this paper,we have investigated two series of EDOT oligomers,in which EDOT moieties have been inserted either as a median bis-\{EDOT\} core or and external end groups by quantum chemical calculations. Their absorption spectral peaks,the frontier molecular orbitals HOMO and LUMO were calculated by using the semi-experiential method AM1 and PM3. It is indicated that the changing tendency of the calculated results is in good agreement with the experimental observations. [WT5HZ]