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 ef...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.展开更多
基金The project was supported by the National Natural Science Foundation of China(20806025,21103047)National 111 Project of China's Higher Education(B08021)~~
文摘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.
