密度泛函理论研究具有手性侧链的卟啉液晶分子几何结构与电子光谱

DFT study on the geometric structure and electronic spectra of liquid crystal porphyrin molecules with chiral side chains and luminescent characterization

采用量子化学密度泛函理论方法在B3LYP/6-31G水平上对具有手性侧链的卟啉液晶分子进行几何结构优化,在此基础上使用含时密度泛函理论方法计算了分子第一激发态的电子垂直跃迁能,得到最大吸收波长λmax.计算表明,手性侧链取代基对λmax的影响不大,Zn络合导致最大吸收波长兰移,与实验结果一致.

Theoretical studies on liquid crystal porphyrin molecules with chiral side chair and luminescent characterization were carried out using the density functional theory at B3LYP/6-31G level to obtain optimized equilibrium structure. On this basis, the first excited state electronic transition energy was calculated using time-dependent density function theory, and λmax was obtained. The computed results indicate that substituting group with chiral side chair and luminescent characterization has little effect on λmax, but the introduction of Zn atom leads to blue shift of maximal absorption wavelength.