Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 102, Issue 1, Pages 106-111Publisher
WILEY
DOI: 10.1002/qua.20357
Keywords
microsolvation; DFT; acetonitrile-water complex
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We report the interaction of acetonitrile with one, two, and three water molecules using the Density Functional Theory method and the 6-31+G* 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 C equivalent to N 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. (C) 2004 Wiley Periodicals, Inc. Int J Quantum Chem 102: 106-111, 2005.
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