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. 2019 Aug 2;9(41):24015–24024. doi: 10.1039/c9ra04503a

Natural transition orbitals (NTOs) with occupied (holes) and unoccupied (electrons) pairs with a contribution higher than 25% for 12, presenting the nature of the absorption spectrum (6-31G(d,p)/B3LYP) with the contributions from the (pyrene/pyridyl/triazolyl) substituents. For each state, the respective values for the state, transition energy, and oscillator strength are listed.

Exp. Hole (HOTO) Electron (LUTO)
390 nm S1, 2.915 eV (0.861), 98% graphic file with name c9ra04503a-u29.jpg graphic file with name c9ra04503a-u30.jpg
0.79/0.08/0.13 0.78/0.10/0.12
298 nm S4, 3.997 eV (0.954), 55% graphic file with name c9ra04503a-u31.jpg graphic file with name c9ra04503a-u32.jpg
0.79/0.08/0.13 0.88/0.07/0.05
S4, 3.997 eV (0.954), 40% graphic file with name c9ra04503a-u33.jpg graphic file with name c9ra04503a-u34.jpg
0.55/0.19/0.26 0.78/0.10/0.12
255 nm S19, 4.795 eV (0.107), 80% graphic file with name c9ra04503a-u35.jpg graphic file with name c9ra04503a-u36.jpg
0.06/0.43/0.51 0.78/0.10/0.12
S22, 4.856 eV (0.218), 63% graphic file with name c9ra04503a-u37.jpg graphic file with name c9ra04503a-u38.jpg
0.08/0.37/0.54 0.78/0.10/0.12
S22, 4.856 eV (0.218), 33% graphic file with name c9ra04503a-u39.jpg graphic file with name c9ra04503a-u40.jpg
0.76/0.09/0.14 0.88/0.07/0.05
S25, 5.076 eV (0.247), 43% graphic file with name c9ra04503a-u41.jpg graphic file with name c9ra04503a-u42.jpg
0.18/0.27/0.55 0.78/0.10/0.12
S25, 5.076 eV (0.247), 37% graphic file with name c9ra04503a-u43.jpg graphic file with name c9ra04503a-u44.jpg
0.76/0.09/0.14 0.88/0.07/0.05