中文摘要：

利用B3LYP方法优化了多吡啶钌乙炔配合物[（tpy）（bpy）RuC≡CC6H4R]^＋[tpy=2,2＇：6＇,2″-terpyridine,bpy=2,2＇-bipyridine;R=Cl（1）,H（2）,OMe（3）]的基态几何结构,得到的几何参数与实验结果吻合。利用SCRF方法中的CPCM模型来模拟溶剂化效应,采用TDDFT（Time-Dependent Density Functional Theory）方法计算得到了配合物在CH3CN溶液中的激发态电子结构和电子吸收光谱。研究结果表明,配合物1-3溶液吸收光谱的跃迁性质相似,其中低能吸收均被指认为MLCT和LLCT混合激发跃迁。

英文摘要：

A series of polypyridine ruthenium （Ⅱ） acetylide complexes, [ （tpy） （bpy） RuC - CC6H4R] ^＋ （ tpy＇= 2, 2＇ ：6＇,2″ - terpyridine, bpy =2,2＇ - bipyridine; R = Cl （ 1 ）, H （2） and OMe （3）） are investigated theoretically to explore their electronic structures and spectroscopic properties. The ground - state geometry structures of complexes 1 -3 are optimized by the DFT method （B3LYP）. The calculated geometry parameters are in agreement with experimental values available. Absorption spectra for complexes 1 - 3 in CH3CN solution are predicted at the TD-DFT/B3LYP level. The solvent effects are seriously considered using the conductor- like polarizable continuum model （CPCM）. For complexes 1 - 3, in CH3CN solution, the low - energy absorptions have a mixed LMCT/ LLCT character.