Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis

Density functional theory calculations and wave analysis are used to examine the (SO2)n (SO2)n–H2O clusters with n = 1–7. The nature of interactions is explored by molecular electrostatic potentials, electron density distribution, atoms in molecules, noncovalent interaction, energy decomposition analysis. putative global minimum SO2 molecules has a 3D growth pattern tetrahedral. In hydrated clusters, pure hydrogen bond isomers less stable than O–S chalcogen isomers. cluster absorption on water increases size sulfur dioxide, implying reactivity dioxide size. presence cooperativity was evident from excellent linearity plot binding energy/polarizability vs number molecules. Molecular potential elucidates reason for facile formation S–O bonding dioxide. Atoms molecule characterize bonds H be weak dominant. EDA shows interaction dominated complexes more intermolecular orbital systems H-bonding. reduced gradient (RDG) blue patches green due O–O interaction. RDG intensive existence respectively. Thus, strong acts cooperatively stabilize clusters.