Theoretical study of dihydrogen bonded clusters of water with tetrahydroborate |
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Authors: | Abedien Zabardasti Nahid Zare Masume Arabpour |
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Institution: | 1. Department of Chemistry, Lorestan University, Khoramabad, Iran
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Abstract: | Ab initio calculations were used to analyze interactions of BH4 ? with 1?C4 molecules of H2O at the MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) computational levels. The negative cooperativity for dihydrogen bond clusters containing H2O···H2O hydrogen bonds is more remarkable. The negative cooperativity is increased with increasing the size and also the number of hydrogen bonds in the cluster. The B?CH stretching frequencies show blue shifts with respect to cluster formation. Also greater blue shift of stretching frequencies where predicted for B?CH bonds which did not contribute in dihydrogen bonding with water molecules. The structures obtained have been analyzed with the Atoms in Molecules (AIM) methodology. |
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