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

Author(s): 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.

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