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)