Theoretical study of hydrogen bonded clusters of water and cyanic acid: Hydrogen bonding in terms of the molecular structure |
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Authors: | Abedien Zabardasti Ali Kakanejadifard |
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Institution: | Department of Chemistry, Lorestan University, Khoramabad, Iran |
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Abstract: | Ab initio and density functional calculations were used to analyze the interaction between a molecule of cyanic acid (HOCN) and up to 4 molecules of water at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. The cooperative effect (CE) is increased with the increasing size of the studied clusters. Red shifts of the H–O stretching frequency for complexes involving HOCN as an H-donor were predicted. The strength of the hydrogen bonds in terms of molecular structures could be deduced from a comparison of HOCN–H2O with HCNO–H2O, HONC–H2O and HNCO–H2O HB clusters. The atom in molecules (AIM) method was used to analyze the cooperative effects on topological parameters. |
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Keywords: | Hydrogen bond clusters Cooperative effect Cyanic acid Molecular structure Hydrogen bonding |
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