含苯丙氨酸席夫碱结构姜黄素衍生物的量化模拟

采用量子化学密度泛函理论在B3LYP/6-311G**水平对标题化合物可能存在的A、B、C三类互变异构体进行全优化，采用AIM 2000程序包计算了分子内氢键及相应的成键临界点电荷密度和关键原子的电荷；在计算的基础上，分析了异构体几何构型、相对稳定性和电荷分布，讨论分子内质子转移的难易程度. 采用含时密度泛函理论在相同水平上对其进行了电子吸收光谱研究. 为模拟真实条件，计算还考虑了水溶液对电子结构和光谱性质的影响. 研究结果表明：烯胺式B为最稳定结构，三个异构体稳定性为BAC. A、B、C的λmax均来源于

Theoretical study on a Schiff base structure curcumin derivative containing phenylalanine

The structures of three possible tautomers of the title compound (A, B and C) were fully optimized by using density functional theory (DFT) at the B3LYP/6-311G** level, and the electronic charge densities of critical points and charges of some atoms were calculated with AIM 2000 program package. On the basis of calculations, the geometries, relative stability, charge density