Spectral characteristics of 3,5-diaminobenzoic acid in pure and mixed solvents: Experimental and theoretical study

Husain, Shahid; Pandey, Nupur; Fatma, Nisha; Pant, Sanjay; Mehata, Mohan Singh

doi:10.1016/j.molliq.2022.120783

Cited by 5 publications

(1 citation statement)

References 80 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Then, the IL structures were optimized with the objective function of minimum energy . The dipole moments of the studied ILs were calculated on the B3LYP-D3/def2qzvp level. , The surface electrostatic potential (ESP) distributions , of the three ILs were calculated by Multiwfn software and visualized by VMD software, respectively.…”

Section: Methodsmentioning

confidence: 99%

Intensification Mechanism of Acidic Imidazole-Based Ionic Liquids on the Synthesis of 1,3,5-Trioxane Catalyzed by Sulfuric Acid

Yuan,

Zhang,

et al. 2024

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

The production of 1,3,5-trioxane (TOX) from formaldehyde (FA) solution is seriously limited by the reaction equilibrium. 1-Propyl-3-methylimidazolium bisulfate ([PMIm]HSO 4 ), 1-(3-sulfonic acid)propyl-3-methylimidazolium bisulfate ([PSMIm]HSO 4 ), and 1,3bis(3-sulfonic acid)propyl imidazolium bisulfate ([PS 2 Im]HSO 4 ) were, respectively, used as cocatalysts of H 2 SO 4 to intensify the TOX synthesis from FA solution. The results show that the intensification performance of ILs on the TOX synthesis was according to the following order: [PS 2 Im]HSO 4 > [PSMIm]HSO 4 > [PMIm]HSO 4 . The yield of TOX was increased from 13.84 to 16.95% with the addition of 0.5 mol [PS 2 Im]HSO 4 per kilogram of FA solution. DFT calculation and MD simulation were conducted, and the activity of water was measured to clarify the intensification mechanism. The results illustrated that the water activity had a strong influence on the TOX yield. In the three ILs, [PS 2 Im]HSO 4 has the highest dipole moment and the largest overall charged surface areas. It can form the most stable H-bonds with H 2 O molecules, resulting in the biggest decrease in the activity of water, thereby showing the best performance to shift the reversible reaction of TOX synthesis to right forward. The result provides a guidance for the development of new catalysts for TOX synthesis.

show abstract