Acetonitrile pair formation in aqueous solution

Masakazu Matsumoto, Hideki Tanaka, Koichiro Nakanishi

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

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
Volume99
Issue number9
Publication statusPublished - 1993
Externally publishedYes

Fingerprint

acetonitrile
solutes
aqueous solutions
Molecules
Atoms
nitrogen atoms
molecules
Nitrogen
interactions
Molecular dynamics
Hydrogen
hydrogen atoms
Hydrogen bonds
hydrogen bonds
molecular dynamics
Water
Computer simulation
water
atoms
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Acetonitrile pair formation in aqueous solution. / Matsumoto, Masakazu; Tanaka, Hideki; Nakanishi, Koichiro.

In: The Journal of Chemical Physics, Vol. 99, No. 9, 1993, p. 6935-6940.

Research output: Contribution to journalArticle

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