1-11
Fig. 3. The optimized studied structures 3 ,10 and 11 [front (a ) and side views (b ), from left to right: Neutral, anion, cation and S1 states] at B3LYP/6-311(d,p) level of theory
Fig. 4. HOMO, LUMO energies of CBP, DTS and its derivatives 1-11 at B3LYP/6-311G(d,p) level of theory
Fig. 5. The calculated absorption and emission spectroscopies of studied compounds in THF solvent at TD-DFT/PBE1PBE/6-311G(d,p) level of theory
Fig. 6. The structure of designated candidates
Table 1. Calculated HOMO, LUMO and HOMO-LUMO (Egap = EL-EH) energies of CBP , DTS and its derivatives 1-11 at B3LYP/6-311(d,p) level of theory
Table 2. Molecular orbital composition (%) in the ground state of studied compounds
Table 3. Wavelength absorption and emission λ (in nm), oscillator strength f , and main transition of DTS and its derivatives 1-11 , as compared with experimental data4
Table 4. The hole/electron reorganization energies (λh and λe), vertical and adiabatic ionization potentials (IPv/IPa), vertical and adiabatic electron affinities (EAv/EAa), global chemical hardness (η) at B3LYP/6-311(d,p) level of theory (all in eV)
Table 5. Calculated EL, EH and Egap energies, the hole/electron reorganization energies (λh and λe), vertical and adiabatic ionization potentials (IPv/IPa), vertical and adiabatic electron affinities (EAv/EAa) at B3LYP/6-311(d, p) level of theory (all in eV)