Acetonitrile pair formation in aqueous solution

Masakazu Matsumoto, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)6935-6940
Number of pages6
JournalThe Journal of Chemical Physics
Issue number9
Publication statusPublished - 1993
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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