几种N-取代-3-羟基-2-吡啶硫酮Be配合物的结构与光谱性质

在B3LYP/6-31+G(d)级别水平上对4种Be配合物的几何结构进行了全优化，并探讨了烷基取代基对其分子的几何结构和电子结构等方面的影响。采用TD-B3LYP方法在同样级别水平上研究了各配合物的电子吸收光谱，分析了光谱的变化规律。上述计算结果表明，随烷基取代基团给电子能力的增强，前线分子轨道能级升高、能隙增大、最大吸收波长发生蓝移，且最大吸收波长的跃迁类型为配体内的π→π*跃迁.

The structures and spectrum properties of Be(II) complexes with N-substituted 3-hydroxy-2-pyridinethione ligand

The geometry structures of four selected Be(II) complexes were optimized at B3LYP/6-31+G(d) level of density function theory. The effects of the alkyl substituent groups on the geometrical and electronic structures have also been explored. Based on the above stable structure, the electronic absorption spectra for each complex have been theoretically investigated via TD-DFT at the aforementioned basis set level. The computational results indicate that the donation electron ability of alkyl substituent group can change the frontier molecular orbital energy levels, and results in the increases of HOMO-LUMO energy gaps. As a result, the maximum absorption spectra of the three alkyl substituent derivates have a substance blue shift accordingly.