2.7 Experimental Section
67
Fig. 2.37 Photographs of the powders (left-side panels) and the single crystals (right-side panels)
of eleven 3/solvent, in which 3/solvent to a 3/CHCl 3 , b 3/Py, c 3/CH 2 Cl 2 , d 3/CH 2 Br 2 , e 3/DMA,
f 3/AcH, g 3/CH 3 CN, h 3/DMF, i 3/SPO, j 3/racPO, and k 3/acetone taken under UV light
2.7.11 TD-DFT Calculations of 3/CHCl 3 , 3/CH 2 Cl 2 ,
and 3/acetone
All calculations were performed using the Gaussian 09W (revision C.01) and Gaussian 09 program package [25]. In the calculations, the SDD basis set with an effective
core potential was used for Au and other atoms. The tetramer of 3/CHCl 3, 3/CH 2 Cl 2 ,
and 3/acetone were calculated for understanding three types of emission colors of
3/solvent. Comparison of experimental and theoretical studies of optical properties
of 3/solvent showed very good matching. Especially, simulated excitation spectra
and those from the experiments exhibited the similar traces (Figs. 2.44 and 2.45).
67
Fig. 2.37 Photographs of the powders (left-side panels) and the single crystals (right-side panels)
of eleven 3/solvent, in which 3/solvent to a 3/CHCl 3 , b 3/Py, c 3/CH 2 Cl 2 , d 3/CH 2 Br 2 , e 3/DMA,
f 3/AcH, g 3/CH 3 CN, h 3/DMF, i 3/SPO, j 3/racPO, and k 3/acetone taken under UV light
2.7.11 TD-DFT Calculations of 3/CHCl 3 , 3/CH 2 Cl 2 ,
and 3/acetone
All calculations were performed using the Gaussian 09W (revision C.01) and Gaussian 09 program package [25]. In the calculations, the SDD basis set with an effective
core potential was used for Au and other atoms. The tetramer of 3/CHCl 3, 3/CH 2 Cl 2 ,
and 3/acetone were calculated for understanding three types of emission colors of
3/solvent. Comparison of experimental and theoretical studies of optical properties
of 3/solvent showed very good matching. Especially, simulated excitation spectra
and those from the experiments exhibited the similar traces (Figs. 2.44 and 2.45).