In this work, the global scalar properties,
including
the highest
occupied orbital energy (HOMO), lowest unoccupied orbital energy (LUMO),
global softness (S), hardness (η), electronegativity
(χ), and electrophilicity index (ω) of the different salts
of choline chloride [CHCL], tetra butyl ammonium bromide [TBAB], tetra
methyl ammonium chloride [TMAC], tetra butyl phosphonium bromide [TBPB],
tetra butyl ammonium chloride [TBAC] with glycerol [GLY], and these
different combinations of deep eutectic solvents (DESs) with cardanol,
were predicted using density functional theory in Gaussian 03 software
(DFT theory). Furthermore, the sigma profile and sigma potential of
all the studied DESs, technical cashew nut shell liquid (Tech.CNSL),
natural cashew nut shell liquid (Natural.CNSL), and their phenolic
compounds such as anacardic acid, cardanol, cardol, and 2-methyl cardol
were generated using COSMO-RS model in COSMOThermX software in order
to understand the molecular behavior of different salt combinations
with glycerol for the removal of phenolic compounds from their mixtures
in CNSL without affecting the individual compound structural configuration
at the molecular level. Finally, the best DES was screened for the
removal of selective phenolic compounds of cardanol from CNSL via
the DES-based extraction process.