摘要
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.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2007年第5期942-946,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(20472060)
四川省科技厅(2006J13-002)
关键词
卟啉液晶分子
密度泛函理论
前线轨道
电子光谱
liquid crystal porphyrin molecules, DFT, frontier orbital, electronic spectra