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Diminutive Effects of Non-Covalent Interactions in Co...HClo4...H2O Triads

Abedien Zabardasti and Seyyedeh Marziyeh Hosseini

Intermolecular interactions of different configurations in the HClO3···CO and HOClO3···H2O dyads, as well as CO···HClO3···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 are more than linear and in the order IV > III > II > I configurations. All of the triads have diminutive energy. Red shifts of H-O stretching frequencies for complexes involving HOClO4 as H-donor are predicted. The electronic properties of the complexes are analyzed using parameters derived from the quantum theory of atoms in molecules (QTAIM) methodology.