Two and Three-Body Interactions between CO, H2O, and HClO4

Document Type : Research Article


Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, I.R. IRAN


Intermolecular interactions of different configurations in the HOClO3···CO and HOClO3···H2O dyad and CO···HOClO3···H2O triad systems have been studied at MP2/6-311++G(2d,2p) computational level. Molecular geometries, binding energies, cooperative energies, many-body interaction energies, and Energy Decomposition Analysis (EDA) were evaluated. The results reveal that the stability of cyclic triads is more than linear ones and in the order IV > III > II > I configurations. All of the triads have diminutive energy. Red shifts of H-O stretching frequency for complexes involving HClO4 as HB-donor are predicted. The electronic properties of the complexes are analysed using parameters derived from the Quantum Theory of Atoms in Molecules (QTAIM) methodology.


Main Subjects

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