Using TDDFT Calculations to Gain Insight into the Fundamental Basis of Spirofluorene-9,9-xanthene functionalized Ir(Ⅲ) Complex
A novel spirofluorene-9,9-xanthene functionalized Ir(Ⅲ) complex (Ir(SFXPy)2(acac),SFXPy:2-(spirofluorene-9,9-xanthene-2-yl)pyddine,acac:acetylacetone) was successfully synthesized and characterized by 1HNMR.Its ultraviolet-visible (UV-vis) spectra was researched using Gaussian 09 with time-dependent density functional theory (TD-DFT) for its accuracy and high computational efficiency.In order to demonstrate the veracity of TD-DFT,the UV-vis spectra was also measured in dichloromethane solution.Compared to experimental absorption spectra,it is founded clearly that the calculated spectra with TD-DFT method is coincided well with practical spectra in dichloromethane.Moreover,the selected frontier orbitals HOMO,HOMO-1,LUMO,and LUMO+1 were also calculated and unusual electronic structure and energy levels were achieved.It is found that fluorene,pyridine,acetylacetone (ancillary ligand) and the central metal contribute to HOMO and HOMO-1; and fluorene,pyridine,acetylacetone and nonbonding d orbital of iridium(Ⅲ) offer to LUMO,and LUMO+1.
TD-DFT iridium spectra frontier orbitals
Xiang-Hua Zhao Peng-Chao Hu Ling-Hai Xie Ming-Dong Yi Wei Huang
Key Laboratory for Organic Electronics & Information Displays(KLOEID), Nanjing University of Posts & Telecommunications(NUPT), 9 wenyuan road, Nanjing, 210046
国际会议
南京
英文
617-622
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）