Effective Separation of Condensed Arenes from High-Temperature Coal Tar and Insight into Related Intermolecular Interactions

An extraction-column chromatography system was designed to enrich and purify condensed arenes (CAs) from a high-temperature coal tar (HTCT). Pyrene, fluoranthene, phenanthrene, anthracene, and naphthalene were successfully enriched in the purities of 91.1, 98.1, 97.6, 100, and 97.7%, respectively, via extraction with petroleum ether and subsequent gradient elution by medium/high-pressure preparative chromatography. The enriched CAs were characterized by gas chromatography/mass spectrometry along with ¹H and ¹³C nuclear magnetic resonance spectrometries. The nonbonded interaction energy between PE and CAs was calculated to reveal the mechanism for intermolecular interaction during the extraction. The reduced density gradient method proved the wide existence of van der Waals forces and the X–H···π bonds (X denotes >N, >CH, or −O) between PE and CAs through molecular dynamics simulation.