EVALUATION OF INTERACTION ENERGIES AND THERMODYNAMIC PROPERTIES IN BINARY MIXTURE OF REACTIVE ORANGE 107 DYE + TRITON X-114 SURFACTANT AT 303.15, 313.15 & 323.15K: AB INITIO METHOD & EXPERIMENT.

Appusamy Arunagiri , Komal Priya, Duraimurugan Alias Saravanan, Ponnusamy Kalaichelvi,Ramalingam Anantharaj

Abstract: It is critically important to understand the interactions between surfactant triton X-114 and reactive orange 107/water due to decolorization of waste water by surfactants. In this work, the structure of surfactant triton X-114, reactive orange 107 dyes, water, surfactant triton X-114+ reactive orange 107, surfactant triton X-114 + water and reactive orange 107dyes+water were optimized systematically at HF/6-31G level. It was found that reactive orange 107 is close to the surfactant triton X-114 structure. There exist CH--p interaction, p--p interaction n--H interaction and n--p interactions between surfactant triton X-114 and reactive orange 107 dyes. The interaction energy between surfactant triton X-114 and reactive orange 107 dyes, water is -92073.8853, 4303.4720 kJ.mole1 , showing preferential adsorption of reactive orange 107 by surfactant triton X-114,in agreement with experimental results of surfactant triton X-114 + reactive orange 107 dyes in binary mixture at 303.15, 313.15 and 323.15K

Keywords: Ab initio method, interaction energy, cloud point extraction, reactive orange 107dyes, triton X-114surfactant, thermodynamic properties

DOI: https://doi.org/10.15623/ijret.2013.0208068