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 (Γmax) and minimum surface area per molecule (Amin) were evaluated via surface tension measurements. Quantum chemical parameters, such as the energy of the highest occupied molecular orbital (EH), the energy of the lowest unoccupied molecular orbital EL, the energy gap (ΔEg), dipole moment (μ), electronegativity (χ), hardness (η), electrophilicity (ω), hydrophobicity (Log P), approximated surface area (A) and the total energy of the optimized structure (ΔET), were theoretically calculated using the MNDO method.

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