Abstract:Polycyclic aromatic hydrocarbons (PAHs) are polluting
agents, produced
naturally or artificially, widely dispersed in the environment and
potentially carcinogenic and immunotoxic to humans and animals, mainly
for marine life. Recently, a tetracationic box-shaped cyclophane (ExBox4+) was synthesized, fully characterized, and revealed to form
host–guest complexes with PAHs in acetonitrile, demonstrating
the potential ability for it to act as a PAHs scavenger. This work
investigates, through Molecular Dynamics (M… Show more
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