Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters
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–H⋯H–NH2 dihydrogen bond, the H2N–H⋯NH3 hydrogen bonds were also predicted in clusters. Negative cooperativity in cluste...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/194836 |
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| author | Abedien Zabardasti Nahid Zare Masoumeh Arabpour Ali Kakanejadifard Mohammad Solimannejad |
| author_facet | Abedien Zabardasti Nahid Zare Masoumeh Arabpour Ali Kakanejadifard Mohammad Solimannejad |
| author_sort | Abedien Zabardasti |
| collection | DOAJ |
| description | 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–H⋯H–NH2 dihydrogen bond, the H2N–H⋯NH3 hydrogen bonds were also predicted in clusters. Negative cooperativity in clusters constructed from mixed H3B–H⋯H–NH2 dihydrogen and H2N–H⋯NH3 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. |
| format | Article |
| id | doaj-art-dae9d6ff26a44215aa32b61b9bd3b61e |
| institution | OA Journals |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-dae9d6ff26a44215aa32b61b9bd3b61e2025-08-20T02:21:35ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/194836194836Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in ClustersAbedien Zabardasti0Nahid Zare1Masoumeh Arabpour2Ali Kakanejadifard3Mohammad Solimannejad4Department of Chemistry, Lorestan University, Khoramabad, IranDepartment of Chemistry, Lorestan University, Khoramabad, IranDepartment of Chemistry, Lorestan University, Khoramabad, IranDepartment of Chemistry, Lorestan University, Khoramabad, IranQuantum Chemistry Group, Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, IranAb 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–H⋯H–NH2 dihydrogen bond, the H2N–H⋯NH3 hydrogen bonds were also predicted in clusters. Negative cooperativity in clusters constructed from mixed H3B–H⋯H–NH2 dihydrogen and H2N–H⋯NH3 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.http://dx.doi.org/10.1155/2013/194836 |
| spellingShingle | Abedien Zabardasti Nahid Zare Masoumeh Arabpour Ali Kakanejadifard Mohammad Solimannejad Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters Journal of Chemistry |
| title | Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters |
| title_full | Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters |
| title_fullStr | Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters |
| title_full_unstemmed | Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters |
| title_short | Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in Clusters |
| title_sort | theoretical study of mixed hydrogen and dihydrogen bond interactions in clusters |
| url | http://dx.doi.org/10.1155/2013/194836 |
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