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

Abstract

<em>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.</em>