A [1(5)]Paracyclophenone And Its Fluorenone-Containing Derivatives: Syntheses And Binding To Nerve Agent Mimics Via Aryl-Ch Hydrogen Bonding Interactions

The syntheses and crystal structures of a [1(5)]paracyclophenone and its two fluorenone-containing derivatives I and II are reported. The nerve agent mimics binding behaviors with 2 and I driven by the 'non-traditional' aryl-CH hydrogen bonding interactions are demonstrated in the solid state and supported by DFT calculations. The affinity of compound I towards the real nerve agents via this binding mode is also predicted by the computational method.