124
4 Mechano-Responsive Luminescence via Crystal-to-Crystal Phase …
Fig. 4.19 Comparison of experimental and theoretical studies on emission properties of 1ch and
1ac. Excitation spectra of 1ac (blue dashed line) and 1ch (green dashed line). Simulated UV/vis
absorption spectra of 1ac (blue solid line) and 1ch (green solid line) based on the singlet state
TD-DFT calculations of the tetramers derived from the corresponding single crystalline structures
(B3LYP/SDD)
Fig. 4.20 Frontier molecular orbitals and corresponding energy levels obtained by TD-DFT
calculations of the tetramers derived from the single-crystal structures of 1ch and 1ac (B3LYP/SDD)
4 Mechano-Responsive Luminescence via Crystal-to-Crystal Phase …
Fig. 4.19 Comparison of experimental and theoretical studies on emission properties of 1ch and
1ac. Excitation spectra of 1ac (blue dashed line) and 1ch (green dashed line). Simulated UV/vis
absorption spectra of 1ac (blue solid line) and 1ch (green solid line) based on the singlet state
TD-DFT calculations of the tetramers derived from the corresponding single crystalline structures
(B3LYP/SDD)
Fig. 4.20 Frontier molecular orbitals and corresponding energy levels obtained by TD-DFT
calculations of the tetramers derived from the single-crystal structures of 1ch and 1ac (B3LYP/SDD)