Density functional study of hydrogen‐bonded acetonitrile–water complex

We report the interaction of acetonitrile with one, two, and three water molecules using the Density Functional Theory method and the 6-31G* basis set. Different conformers were studied and the most stable conformer of acetonitrile-(water)n complex has total energies -209.1922504, -285.6224478, and -362.068728 hartrees with one, two, and three water molecules, respectively. The corresponding binding energy for these three structures is 4.52, 8.34, and 22.48 kcal/ mol. The hydrogen-bonding results in blue, blue, and redshift in CN stretching mode in acetonitrile with one, two, and three water molecules, respectively, whereas there was a redshift in O-H symmetric stretching mode of water. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem 102: 106 -111, 2005

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