Evaluation of Chemical Reactivity and Stability of Ionic Liquids Using Ab Initio and COSMO‐RS model

Abstract

In this study, the quantum chemical descriptors such as highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, HOMO‐LUMO energy gap, electrophilicity index, electronegativity, global hardness and global softness of five cations like 1‐butyl‐3‐methylimidazolium [BMIM]+, 1‐pentyl‐3‐methylimidazolium [PMIM]+, 1‐hexyl‐3‐methylimidazolium [HMIM]+, 1‐heptyl‐3‐methylimidazolium [HEPMIM]+ and 1‐octyl‐3‐methylimidazolium [OMIM]+ and five anions including butyl sulfate [BUSO4]−, pentyl sulfate [PENSO4]−, hexyl sulfate [HEXSO4]−, heptyl sulfate [HEPSO4]−, and octyl sulfate [OCTSO4]− and their combination of 25 ionic liquids (ILs) were predicted using ab initio method. To validate the findings, the sigma profiles and sigma potentials were generated for all the studied ILs. From this study, it was observed that imidazolium‐based ILs with smaller anion size is the most favorable IL for the removal of pollutants from their resources and/or effluents. © 2020 Wiley Periodicals, Inc.

Density Functional Theory Study of the Molecular Interaction between Selective Phenolic Compounds and Glycerol-Based Deep Eutectic Solvents

“…However, global softness ( S ) of the entire complex molecules is significant because it indicates their total degree of polarization and EA. The DESs with the highest softness values in their formulations would be the best for extracting cardanol from their mixtures like CNSL. ,, According to value of “S”, the best DES for the removal of cardanol is {[CHCL]­[GLY]}. {[TBAB]­[GLY]} has the least softness value among the other DESs, indicating greater stability and less reactivity with cardanol …”

“…These results were analyzed in terms of the amount of energy required to add or remove electrons in a molecule. 18 The molecular reactivity of individual molecules and their mixtures can be expressed in terms of HOMO and LUMO energy values. HOMO energy values can help us understand the electron affinity (EA in Hartrees), which means the amount of energy released when an electron is added to a neutral atom or molecule to become a negative ion.…”

“…It can be noted that the decreasing order of DESs in terms of global softness is { The DESs with the highest softness values in their formulations would be the best for extracting cardanol from their mixtures like CNSL. 18,20,21 According to value of "S", the best DES for the removal of cardanol is {…”

Deep eutectic solvents on extraction of bisphenol A from water matrices: COnductor like Screening MOdel for Real Solvents prediction and experimental validation

“…The COSMO file obtained from Gaussian 03 was further used in COSMOthermX18 to generate σ profiles and σ potential of each component. It helps to determine the interaction energies like chemical potential and activity coefficients for large scale applications 38–40 …”

“…It helps to determine the interaction energies like chemical potential and activity coefficients for large scale applications. [38][39][40] 4 | RESULTS AND DISCUSSION…”