Controlled polarity of CO2 switchable solution with DBU and alcohols

• Published in: Fluid phase equilibria 2019-08, Vol.494, p.115-124
• Main Authors: Yingquan, Hao, Shimoyama, Yusuke
• Format: Article
• Language: English
• Subjects: CO2 switchable polarity; DBU and alcohol mixture; Estimation of switchable polarity; Kamlet; Molecular information; Taft parameter
• ISSN: 0378-3812; 1879-0224
• DOI: 10.1016/j.fluid.2019.04.032

Solvent polarity switched by CO2 of 1,8-Diazabicyclo [5.4.0] undec-7-ene (DBU) + alcohol mixture was investigated on the effect of alcohol species and DBU mole fraction. The alcohols used in this work were ethylene glycol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol and 1-octanol. Kamlet – Taft parameter was applied for the evaluation of the solvent polarity of DBU + alcohol mixture treated by CO2. Ultraviolet–visible spectra of a solvatochromic dye N, N-Dimethyl-4-nitroaniline was used for the determination of the Kamlet – Taft parameter. The DBU mixture with ethylene glycol provides the switchable polarity by CO2 larger than those with other alcohol. The switchable polarity of DBU + ethylene glycol and DBU + 1-propanol mixtures increases with the mole fraction of DBU. A molecular information from quantum calculation can provide the modeling of the switchable polarity by CO2. The Kamlet – Taft parameter of DBU + alcohol mixture is estimated from the molecular surface charge density. The estimated Kamlet – Taft parameter of DBU + alcohol mixture represents the experimental data within the absolute deviation 0.1.