DFT/TDDFT investigation on bis-cyclometalated alkynylgold(Ⅲ)complex: Comparison of absorption and emission properties

摘要

absorption and phosphorescent mechanism of three Au(III) complexes, Au(2,5-F2C6H3-C^C^C)(C≡C-C6H4N(C6H5)2 [Au25FPh], Au(3,5-F2C6H3-C^C^C)(C≡C-C6H4N(C6H5)2 [Au35FPh], and Au(3,5-F2C6H3-C^C^C)(C≡C-C6H4N(1H-indole)2 [Au35FID], are calculated and compared using density functional theory (DFT) and time-dependent DFT (TDDFT). The calculated results reveal that enlarging the center C^C^C ligand will result in the enhanced LMCT participation. This theoretical contribution allows design of new Au(Ⅲ) complexes with higher phosphorescence efficiency.