 BackShort Report ScienceAsia 14 (1988): 147-157 |doi: 10.2306/scienceasia1513-1874.1988.14.147
QUANTUM CHEMICAL INVESTIGATION OF HYDROGEN-BONDED SPECIFS OF ACETIC ACID
VITHAYA W. RUANGPORNVISUTIABSTRACT: The hydration and internal rotation energies of monomeric acetic acid were computed to obtain an understanding of the other co-existing species of acetic acid in water. Stabilization energies of hydrogen-bonded species of acetic acid were determined by means of ab initio calculations. In dilute aqueous acetic acid, a linear dimer is the most stable species but, at higher concentrations, a cyclic dimer is the dominant species. The first hydration energies of monomeric and linear dimeric acids are -82.0 to -136.8 and -223.0 kJ/mol, respectively. Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10500, Thailand. Received 7 March 1988
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