溶剂极性对嘧啶电子光谱影响的理论研究

Theoretical Studies on the Effect of Electronic Absorption of Polar Solvents for Pyrimidine

用密度泛函方法,在极化基组6 31G 水平上,研究了溶剂的极性对嘧啶基态分子结构、前线分子轨道及能量分布的影响.运用含时密度泛函理论方法计算了在乙醚、甲醇、水等不同极性的溶剂中嘧啶的电子光谱并与文献报道的实验值进行比较.结果表明,这种理论方法能较好地再现实验结果.

The molecular structures of pyrimidine in ground state with different polar solvents were optimized using the DFT/B3LYP theoretical method. The molecular structures and frontier molecular orbital characteristics and energy levels of pyrimidine in different polar solvents were analyzed systematically. Electronic absorption properties of the compound were investigated by time-dependent density functional theory (TD-DFT) and compared with experiments.