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Molecular orbital study of hydrogen bonding and proton transfer in the system acetic acid - pyridine: isolated system and solvent effect

✍ Scribed by Milan Remko

Publisher
Elsevier Science
Year
1980
Weight
363 KB
Volume
16
Category
Article
ISSN
0378-4487

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✦ Synopsis

The intermolecular hydrogen bond and proton transfer of the system, acetic acid -pyridine was investigated by means of the semi-empirical PCILO (Perturbative Configuration Interaction using Localised Orbitals) method.

A potential curve with a single minimum was found in the 1:l complex of acetic acid -pyridine.

The effect of specific salvation (within the socalled supermolecule approach) on the potential curves for proton transfer was studied in the systems, acetic acid -pyridine x nH20 (n=2,3). The PCILO calculations, in agreement with experiments, have shown that these systems also form simple hydrogen bonded complexes.

πŸ“œ SIMILAR VOLUMES

Model studies of interactions between am
Model studies of interactions between amino acids and carboxylic acids: a pcilo mo study of the effects of hydration on hydrogen bonding and proton transfer in the system acetic acid - imidazole
✍ Milan Remko; Ludovit Krasnec πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science βš– 480 KB

The semi-empirical PCILO (Perturbative Configuration Interaction using Localized Orbitals) method has been used to study intermolecular hydrogen bonding and proton transfer in the acetic acid -imidazole system. The effect of specific hydration on the proton potential functions was investigated (with