6.9 Experimental Section
181
Fig. 6.15 Simulation PXRD patterns from the VT-single crystal XRDs of a 1 and b 2 taken at
123–298 K
6.9.8 TD-DFT Calculations
All calculations were performed using the Gaussian 09 W (revision C.01 and E.01)
and Gaussian 09 (revision C.01 and E.01) program package [22]. The singlet state
TD-DFT calculations of the dimer of the crystal 1 were performed with the goal of
understanding the origin of its emission properties. In the calculations, the B3LYP
functional and the SDD basis set with an effective core potential were used. The