absorption and phosphorescent mechanism of three Au（III） complexes, Au（2,5-F2C6H3-C^CAC）（C = C-C6H4N（C6Hs）2 [Au25FPh], Au（3,5-F2C6Ha-CACAC）（C=C-C6H4N（C6Hs）2 [Au35FPh], and Au（3,5-F2C6H3-CAC^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 CACAC ligand will result in the enhanced LMCT participation. This theoretical contribution allows design of new Au（III） complexes with higher phosphorescence efficiency.
