Extraction of Reactive Orange 107 dye from aqueous stream using Triton X-114 surfactant: Quantum chemical calculations and experiment

The higher occupied molecular orbital and lower unoccupied molecular orbital (HOMO–LUMO) interaction between surfactant Triton X-114 and Reactive Orange 107 dyes were studied using ab initio method with 6-31G* basis set. These results show that HOMO–LUMO interaction, electron donor and acceptor, electron delocalized in the molecular structure is the major source of the attraction both in individual and complex systems. Subsequently, the cloud point extraction (CPE) was carried out successfully for the separation of Reactive Orange 107 dyes using a non-ionic surfactant such as Triton X-114. The results show that surfactant Triton X-114 is more effective for the removal of anionic based dye from aqueous stream at 313.15 K.