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

The study reports the density (rho), molar volume (V), partial molar volume (Vm(1))/(Vm(2)) and refractive index (n(D)) 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 V-E and Delta n(D) 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 E-LUMO and E-HOMO ranged from -12.9 to 16.523 kcal/mol. 2-methylimidazole-1-octanol displayed greatest reactivity with lowest band energy gap.