Interaction Between 2‐Methylimidazole and 1‐Butanol/1‐Octanol: Thermophysical and Computational Studies

Abstract

The study reports the density (ρ), molar volume (V), partial molar volume (Vm1)/(Vm2) and refractive index (nD) of the binary mixture of 2‐methylimidazole and 1‐butanol/octanol at T=300.15–318.15 K. The accuracy of the experimental results was checked with different refractive mixing models like Lorentz‐Lorentz (L−L), Arago‐Biot (A−B), Gladstone‐Dale (G−D), Newton (N), Heller (H) and Wiener (W) and the root mean square deviation have also been presented.. The excess values were fitted to Redlich‐Kister polynomial equation and the standard deviations were also calculated. The negative VE and ΔnD values at higher mole fraction of 2‐methylimidazole indicate specific interaction between the unlike components due to hydrogen bonding but with rise in temperature the bonds tend to dissociate leading to restricted associations. Density functional theory has also been used to investigate the effective reactivity between 2‐methylimidazole and 1‐butanol/1‐octanol. The difference between ELUMO and EHOMO ranged from −12.9 to 16.523 kcal/mol. 2‐methylimidazole‐1‐octanol displayed greatest reactivity with lowest band energy gap.

Experimental and in silico insights: interaction of dimethyl sulphoxide with 1-hexyl-2-methyl imidazolium bromide/1-octyl-2-methyl imidazolium bromide at different temperatures

“…The mixture's molecular environment is altered by adding more of a component, dramatically changing the forces between different molecules, and affecting the thermodynamic characteristics of the binary liquid system. 49 The easiest way to describe the departure from ideality in a liquid mixture is through the excess thermodynamic properties. The experimental density data of the binary mixtures were used to compute the excess molar volume values ( V E 12 ).…”

Biodegradable Nanofiber/Metal–Organic Framework/Cotton Air Filtration Membranes Enabling Simultaneous Removal of Toxic Gases and Particulate Matter

“…More importantly, the abundant hydroxyl groups in the cellulose enable the formation of MOF structure on the surface of the cotton. The adsorption of the ligand readily occurs when the cotton fabric is immersed in the ligand solution because the hydroxyl group can effectively interact with 2-methylimidazole [25]. After immersion, the padding process was carried out to remove the excess ligands not adsorbed on the fabric surface.…”