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

Crystals

Wulan Zeng¹  Xia Wang¹  Yunju Zhang² 

[1] Department of Chemistry, Chemical Engineering and Environmental Engineering, Weifang University, Weifang 261061, China;Key Laboratory of Photoinduced Functional Materials, School of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang 621000, China;

关键词: 5,6-dimethyl-1H-benzo[d]imidazole;    crystal structure;    DFT calculation;    vibrational frequencies;    thermodynamic properties;   

DOI  :  10.3390/cryst11111393

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown