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Journal of Chemistry
Volume 2013, Article ID 194836, 7 pages
Research Article

Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters

1Department of Chemistry, Lorestan University, Khoramabad, Iran
2Quantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran

Received 2 May 2013; Accepted 26 June 2013

Academic Editor: Ewa Schab-Balcerzak

Copyright © 2013 Abedien Zabardasti et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Ab initio calculations were used to analyze interactions of with 1–4 molecules of NH3 at the MP2/6-311++G(d,p) and the B3LYP/6-311++G(d,p) computational levels. In addition to H3B–HH–NH2 dihydrogen bond, the H2N–HNH3 hydrogen bonds were also predicted in clusters. Negative cooperativity in clusters constructed from mixed H3B–HH–NH2 dihydrogen and H2N–HNH3 hydrogen bonds are more remarkable. The negative cooperativity increases with size and number of hydrogen bonds in cluster. The B–H stretching frequencies show blue shifts with respect to cluster formation. Greater blue shift in stretching frequencies was predicted for B–H bonds which did not contribute to dihydrogen bonding with NH3 molecules. The structures were analyzed with the atoms in molecules (AIM) methodology.