Two and Three-Body Interactions between CO, H۲O, and HClO۴

Intermolecular interactions of different configurations in the HOClO۳···CO and HOClO۳···H۲O dyad and CO···HOClO۳···H۲O triad systems have been studied at MP۲/۶-۳۱۱++G(۲d,۲p) 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 HClO۴ 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.

کلیدواژه ها:

intermolecular interactions ، cooperative ، diminutive ، many-body interaction energy ، EDA ، QTAIM