An effective deep
eutectic solvent (DES) combined with column chromatography
was designed for separating nitrogen-containing aromatics (NCAs) from
the light portion (LP, which is petroleum ether-extractable portion)
of a high-temperature coal tar. The total content of NCAs enriched
with equimolar choline chloride (CC)/malonic acid mixture is much
higher than that with other CC-based DESs. The maximum total recovery
of NCAs is 57.2% with 1:2 of DES/LP mass ratio from the third run
of extracting LP at 35 °C. The relative contents of carbazole,
benzo[h]quinoline, and quinoline enriched by flash
preparative chromatography are 93.3, 92.0, and 90.4%, respectively.
In addition, the nonbonded interaction energy among the DESs, NCAs,
and condensed arenes was calculated for demonstrating the difference
in extract yield with diverse DESs. The reduced density gradient method
proved that the typical hydrogen bonds, X–H···π
bonds (X denotes >C, >N, or −O), and van der Waals forces
widely
exist among the DESs and NCAs through molecular dynamics simulations.