Surface Activities and Quantum Chemical Calculations for Different Synthesized Cationic Gemini Surfactants

Abstract

Three series of cationic gemini surfactants were prepared and characterized using elemental analysis and ¹H-NMR spectroscopy. The surface properties of them, critical micelle concentration (CMC), surface excess concentration (Γ_max) and minimum surface area per molecule (A_min) were evaluated via surface tension measurements. Quantum chemical parameters, such as the energy of the highest occupied molecular orbital (E_H), the energy of the lowest unoccupied molecular orbital E_L, the energy gap (ΔE_g), dipole moment (μ), electronegativity (χ), hardness (η), electrophilicity (ω), hydrophobicity (Log P), approximated surface area (A) and the total energy of the optimized structure (ΔE_T), were theoretically calculated using the MNDO method.