Quantum chemical semiempirical approach to the structural and thermodynamic characteristics of fluoroalkanols at the air/water interface

Article Abstract:

The study calculated the framework of PM3 molecular orbital approximation the thermodynamic function characteristics of the formation and geometrical structure of monomers, dimers, trimers, and tetramers of fluoroalkanols. It concluded that fluoroalkanol monomers posses a helical structure with an average backbone torsion angle equal to 162 degree, which implies optical activity of these molecules and the existence of two types of dimers, dimers with equal and opposite directions of helixes winding.

All Other Basic Organic Chemical Manufacturing, Methanol, Chemical properties, Molecular orbitals

---

Effect of the hydroxyl group position on the phase behavior of hydroxyoctadecanoic acid monolayers at the air/water interface

Article Abstract:

The thermodynamic behavior and the structure features of hydroxyctadecanoic acid monolayers, which are largely affected by the position of the hydroxyl group in the alkyl chain are discussed. In combination with the GIXD experimental data it is possible to draw conclusions on the orientation of the molecules in the different monolayer states and their changes at the main phase transition.

Structure, Hydroxy acids

---

Phase transitions in adsorption layers at the water/hexane interface

Article Abstract:

Data from literature, interpreted in terms of phase transitions in the adsorption later, are analyzed with a developed thermodynamic model that considers the formation of small aggregates or larger clysters at the interface. It is shown that an interfacial phase would require a change in the interfacial tensions isotherm opposite to that observed experimentally.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Hexane, Observations, Water chemistry

Similar abstracts:

• Abstracts: Joint theoretical and experimental characterization of the structural and electronic properties of poly (dioctylfluorene-alt-N-butylphenyl diphenylamine)
• Abstracts: Continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion pairs at infinite dilution
• Abstracts: Quantum mechanical ab initio characterization of a simple periodic model of the silica surface. Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches
• Abstracts: Phase transition behavior of fluorinated monolayers at the water-hexane interface. Phase studies by diffusive interfacial transport using near-infrared analysis for water (DIT-NIR)
• Abstracts: Photophysical properties of silver(I)-exchanged zeolite A and the photoassisted degradation of Malathion. Crystal structures of fully indium exchanged zeolite X

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.