A Computational Study of the Succinimide Derivative Surfactant

Abstract

Density functional theory of calculations was used to optimize the molecular structures of a succinimide surfactant at B3LYP/6-311 level. The interaction of the surfactant with water molecules was investigated. The hydration shell was formed in the form of H-bonds between the hydrophilic group on the surfactant and water molecules. The binding energy of the system increases due to hydrogen bond formation with the water molecules.

Keywords:

• DFT
• hydrogen bonding
• solvation
• surfactants

Acknowledgments

The authors thank Lake International Technologies and African Explosives Limited for their financial support, for permission to publish the results, and P. H. van Rooyen for his helpful discussions and providing an opportunity to use the computer lab to perform calculations presented in this article.

Notes

E–total minimum energy of a system, D - binding energy, ΔZPE–zero point energy correction, ZPE corrected binding energy D₀, incremental binding energy ΔD₀, dipole moment μ of hydrated complexes.