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Molecules can interact with their environment through a variety of intermolecular forces. A general aim of our research is to establish parameters, or descriptors, of molecules that can be used to account quantitatively for the various interactions that can be set up between a given solute molecule and its' surroundings. We have already established the first general quantitative scales of solute hydrogen-bond acidity and basicity, and have incorporated these and other descriptors into equations that can be used to correlate, analyse, and predict, a large number of solute properties.
These 'solvation' equations can be applied to physicochemical properties, as linear free energy relationships (LFERs) and to biological properties, as quantitative structure-activity relationships (QSARs). Properties investigated by LFERs include the solubility of gases and vapours in water, the solubility of liquids and solids in water, various water/solvent partitions, all kinds of liquid chromatographic processes, and gas-liquid chromatography. The GLC study resulted in a new method for the classification of GLC phases. QSARs have been set up for skin permeation, blood-brain distribution, intestinal permeability, cell permeability, and the toxicity of gases and vapours towards mice and humans, the latter using data obtained by colleagues in the USA.
Molecules can interact with their environment through a variety of intermolecular forces. A general aim of our research is to establish parameters, or descriptors, of molecules that can be used to account quantitatively for the various interactions that can be set up between a given solute molecule and its' surroundings. We have already established the first general quantitative scales of solute hydrogen-bond acidity and basicity, and have incorporated these and other descriptors into equations that can be used to correlate, analyse, and predict, a large number of solute properties.
These 'solvation' equations can be applied to physicochemical properties, as linear free energy relationships (LFERs) and to biological properties, as quantitative structure-activity relationships (QSARs). Properties investigated by LFERs include the solubility of gases and vapours in water, the solubility of liquids and solids in water, various water/solvent partitions, all kinds of liquid chromatographic processes, and gas-liquid chromatography. The GLC study resulted in a new method for the classification of GLC phases. QSARs have been set up for skin permeation, blood-brain distribution, intestinal permeability, cell permeability, and the toxicity of gases and vapours towards mice and humans, the latter using data obtained by colleagues in the USA.
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International Journal of Hydrogen Energyno. 43 (2023): 16223-16231
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