Abstract
As security needs have increased, mechanism investigation has become of high importance in the development of new sensitive and selective chemosensors for chemical explosives. This study details a theoretical investigation of the sensing mechanism of a new phosphonate pyrene chemosensor for trinitrotoluene (TNT), suggesting a different interaction mode between the probe and TNT from the one previously reported. The invalidity of the mechanism of binding TNT through intermolecular hydrogen bonds was proved using the Gibbs free energy profile and 1H NMR analysis. Frontier molecular orbitals (FMOs) analysis was used to show that photo-induced electron transfer (PET) is the underlying mechanism behind the luminescence quenching of the probe upon exposure to TNT, the rationality of which was further confirmed by the recording of a high charge transfer rate. We also found the existence of an energy level crossing between the local excited (LE) state and charge transfer (CT) state of a complex of the probe and TNT, which was confirmed using energy profile calculations along the linearly interpolated internal coordinate (LIIC) pathway.
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