摘要
利用量子化学半经验AM1及INDO/SCI方法研究了B与8-羟基喹啉的螯合物(LiBq4)的电子结构和光谱性质,以全自由度优化几何结构为基础,计算了化合物的电子光谱.结果表明:B和Li元素的贡献不大,主要为配体间及配体内的π→π*电子跃迁,中心元素B与配体中N元素共价作用的减弱导致蓝移,吸收光谱计算值与实验结果吻合.
The electronic structure and spectroscopic properties of lithium tetra - （8 - hydroxy- quinolinato） boron（LiBq4） was investigated by means of quantum chemistry semiempirical A/VII and INDO methods. On the basis of optimized geometries, its electronic spectra was calculated according to INDO/SCI method. It was shown that： the B and Li have little contribution for the spectra, the electronic π→π^＊ transitions in the system are localized on the intert- or intra- quinolate ligands. The weaker bonding of boron and nitrogen reveal the reason of blue shift. The calculation results agree with experiments preferably.
出处
《东北师大学报（自然科学版）》
CAS
CSCD
北大核心
2005年第3期53-56,共4页
Journal of Northeast Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(20243003)
