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应用密度泛函理论(DFT)方法对两种C60-多吡啶Ru(II)衍生物进行理论研究.在TZP全电子基组优化构型基础上,通过分析前线轨道组成,探讨金属及配体对C60母体影响;以LB及SAOP校正局域密度近似,用含时密度泛函(TDDFT)方法,考虑溶剂化效应,计算化合物1和2的电子吸收光谱.结果表明,化合物1和2在气相与丙酮溶液中所对应的光谱值差异较为明显,溶剂化效应使吸收光谱蓝移.计算得到化合物1和2在丙酮溶液中电子光谱与实验值吻合较好,低能跃迁多为金属参与的混合跃迁,高能跃迁主要由C60与配体部分贡献.
The two kinds of C60-polypyridine Ru (II) derivatives were studied theoretically by using density functional theory (DFT) method.Based on the optimized configuration of TZP all-electron group and by analyzing the frontier orbital composition, the metal and ligand pairs C60 matrix. Correcting the local density approximations with LB and SAOP, the electronic absorption spectra of compounds 1 and 2 were calculated by time dependent density functional theory (TDDFT) Acetone solution of the corresponding spectral difference is more obvious, the solvation effect of the blue shift of the absorption spectrum calculated compounds 1 and 2 in acetone solution electron spectroscopy and experimental values agree well, low-energy transition mostly metal-doped hybrid transitions, High-energy transitions are mainly contributed by C60 and ligands.