Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO

Abstract

Ab initio and density functional calculations were used to analyze the O₃–HNCO and O₃–HCNO clusters in the gas phase. Interaction of O₃ with HNCO and HCNO have been investigated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Three isomers were found for each system in both methods. The NH⋯O, CH⋯O, O⋯O, N⋯O and C⋯O interactions are predicted in the optimized structures. The atoms in molecules (AIM) theory were also applied to explain the nature of the interaction in predicted clusters.