Extended reference interaction site model (RISM) theoretical calculations and molecular dynamics simulation have been carried out for dilute aqueous solution of acetonitrile. Potential of mean force between two solute molecules was calculated. Two solute molecules tend to associate with each other by an attractive interaction between two negatively charged nitrogen atoms. It is found that ‘‘bifurcated hydrogen bonds’’ between a hydrogen atom on a water molecule and nitrogen atoms on acetonitrile molecules play an important role in the solute–solute interaction.
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1993
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