Charge-transfer complex of 1-(2-Thiazolylazo)-2-naphthol with aromatic nitro compounds: Experimental and theoretical studies

The charge transfer interaction between 1-(2-Thiazolylazo)-2-naphthol (TAN) and aromatic nitro compounds were studied spectroscopically in methanol. These experimental and theoretical works inspect the natural history of charge-transfer interactions that contribute an imperative role in chemistry and biological science. Formation of 1:1 synthesized charge transfer (CT) complex was investigated by the different technique such as FT-IR, 1H NMR, Uv-visible spectroscopy, and elemental analysis which indicates the presence of a proton transfer interaction between donor and acceptor moieties. Spectroscopic studies of CT complexes were carried out in methanol to estimate various important parameters such resonance energy (RN), oscillator strength (f), transition dipole moment (μEN). 1H NMR and FT-IR spectroscopy and elemental analysis were used for further analysis of the solid complex where both hydrogen bond and charge-transfer were evident in its molecular composition. The experimental results were complemented by quantum chemical calculations at DFT/B3LYP level of theory. It has been recognized that formation of the synthesized complex arises from charge transfer and hydrogen bonding interactions in the complex constitution.