The influence of a single water molecule on the BrO + HO₂ hydrogen extraction reaction has been explored by taking advantage of CCSD(T)/aug-cc-pVTZ//B3LYP/6-311 + + G(d,p) method. The reaction in the absence of water have two distinct kinds of H-extraction channels to generate HOBr + O₂ (¹Δ_g) and HBr + O₃, and the channel of generation of HOBr + O₂ (¹Δ_g) dominated the BrO + HO₂ reaction. The rate coefficient of the most feasible channel for the BrO + HO₂ reaction in the absence of water is estimated to be 1.44 × 10^–11 cm³ molecule⁻¹ s⁻¹ at 298.15 K, which is consistent with the experiment. The introduction of water made the reaction more complex, but the products are unchanged. Four distinct channels, beginning with HO₂^…H₂O with BrO, H₂O^…HO₂ with BrO, BrO^…H₂O with HO₂, H₂O^…BrO with HO₂ are researched. The most feasible channels, stemming from H₂O^…HO₂ with BrO, and BrO^…H₂O with HO₂, are much slower than the reaction of BrO + HO₂ without water, respectively. Thus, the existence of water molecule takes a negative catalytic role for BrO + HO₂ reaction.

A new 1,5-dioxaspiro[5.5] derivative coupled with a benzimidazole moiety: 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene) methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane hydrate (DBH) was prepared. The crystal structure confirmed that it belongs to triclinic, P-1 space group. The title compound includes one (C₁₉H₂₁O₈)⁻ anion, one (C₉H₁₁N₂)⁺ cation and one water molecule, which assembled into a 2D-net framework by O–H···O and N–H···O hydrogen bonds. The quantum chemical computations using the B3LYP/6-311G (d, p) basis level of theory reveal that the optimized geometric structure is suitable to study the molecule. The theoretically simulated FT-IR spectra and electronic spectra of DBH are compared with experimental data. The results show that the B3LYP/6-311g (d, p) method fits well with the molecular structure. In addition, the thermodynamic properties have also been studied to determine the nature of the DBH.