含线性共轭配体的双金属钌配合物的电子吸收光谱的TDDFT理论研究  

A time dependent density functional theory study of the ruthenium(Ⅱ) complexes

作　　者：谢鹏[1] 张丽华[1] 任彦亮[1] 万坚[1] 

机构地区：[1]华中师范大学化学学院农药与化学生物学教育部重点实验室,武汉430079

出　　处：《华中师范大学学报（自然科学版）》2006年第4期544-547,共4页Journal of Central China Normal University：Natural Sciences

基　　金：国家自然科学基金(20203009);湖北省自然科学基金创新群体项目(2004ABC002)

摘　　要：The electronic absorption spectroscopy of the model complexes[RuCl（CO）（PH3）3]2（μ-CH=CH-CH=CH）-（CH=CH）n（n=2,3） have been investigated by using time-dependent density functional theory（TDDFT）.The solvent effects of CH2Cl2 were taken into account by using the conductor-like solvent model（COSMO（CPCM））.When the hybrid basis sets method（Lanl2DZ（f） basis sets for Ru,and 6-31G（d） basis sets for other atoms） were adopted,a satisfactory assignment of the experimental absorption spectra have been achieved.The present calculation results show that the three main experimental absorption peaks are characterized as the charge transfer from metal to ligands（MLCT）,which well agree with the experimental founding by Gladysz and Bruce.The electronic absorption spectroscopy of the model complexes[RuCl （CO） （PH3）3]2 （μ-CH=CH--CH=CH） - （CH=CH）n （n=2, 3） have been investigated by using time-dependent density functional theory （TDDFT）. The solvent effects of CH2Cl2 were taken into account by using the conductor-like solvent model （COSMO （CPCM））. When the hybrid basis sets method （Lanl2DZ（f） basis sets for Ru, and 6- 31G（d） basis sets for other atoms） were adopted, a satisfactory assignment of the experimental absorption spectra have been achieved. The present calculation results show that the three main experimental absorption peaks are characterized as the charge transfer from metal to ligands （MLCT）, which well agree with the experimental founding by Gladysz and Bruce.

关 键 词：TDDFT 双金属钉配合物 电子吸收光谱 

分 类 号：O641.12[理学—物理化学]