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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.

crystals

Crystal Structure, Thermodynamic Properties and DFT Studies of 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