Synthesis, Characterization, and Theoretical Study of Novel Charge-Transfer Complexes Derived from 3,4-Selenadiazobenzophenone

In the current study, a direct method was used to synthesize new series of charge-transfer complex compounds. Reaction different quinones with 3,4-selenadiazo benzophenone in 1:1 mole ratio by acetonitrile gave unique compound good yield. All compounds were characterized UV-Vis, FTIR, 1H-NMR, and 13C-NMR. The analysis findings agreed produced compound’s proposed chemical structures. molecular structure has been investigated using density functional theory. basis set 3–21G geometrical designs throughout geometry optimization, HOMO surfaces, LUMO energy gap created. acceptor donor have also studied comparing energies complexes. lower case, electron affinity, ionization potential, electronegativity, electrophilicity where total donor-acceptor system geometric structures demonstrate this structure’s stability. Additionally, higher reactivity than other systems larger average polarizability when compared acceptor. study enable us choose kind bridge that will interact determine physical characteristics donor-bridge-acceptor.