SEMI-EMPIRICAL (PM3) COMPUTATIONAL STUDIES OF THE ASSOCIATION OF ALKYL PYRIDINE MONOCARBOXYLATES WITH METHANOL AND WATER IMPLICATION FOR INTERFACIAL ACTIVITY AND THE EFFECT OF PHASE MODIFIERS

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Abstract
Alkyl pyridine monocarboxylates can form associates with alcohols. The alcohol hydroxyl group is mainly bonded with oxygen atoms of the ester group, while the pyridine nitrogen is only slightly blocked. The degree of hydrogen-bonding at the different acceptor sites depends significantly on the position of the carboxyl group in the pyridine ring. Alkyl pyridine monocarboxylates can form hydrates with water molecules. Again the hydrogen bonds are mainly formed with the oxygen atoms of the ester group. Such hydration is limited in extraction systems containing alkyl isonicotinate and alkyl nicotinate, and only weak monohydrates with one water molecule bonded with the pyridine nitrogen can be formed. The oxygens of the ester group of alkyl picolinate can be, however, easily hydrated. This phenomenon is reflected in interfacial activity and interfacial concentration of the considered extractants.

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