Supplementary Materials
Table S1. The selective bond distances of studied compounds in
the state of neutral, anion, cation and S1 at B3LYP/6-311(d,p) level of
theory, as compared with experimental data
Table S2. The dihedral angles (θ) of compounds 3 ,10 and 11 at B3LYP/6-311(d,p) level of theory
Fig. S1. The optimized of studied structures [front
(a ) and side views (b )] at B3LYP/6-311(d,p) level of
theory for DTS and its derivatives 1-2 and 4-9 .
Fig. S2. The HOMO and LUMO images of neutral, anion, cation of
studied compounds at B3LYP/6-311(d,p) level of theory
Fig. S3. The HOMO and LUMO images of neutral state of
designated compounds at B3LYP/6-311(d,p) level of theory