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How explosive TNP interacts with small tritopic receptor: a combined crystallographic and thermodynamic approach

Abstract

Interaction of explosive and pollutant nitro aromatics (epNACs) like 2,4,6-Trinitrophenol (TNP) with small molecular probe has been explored by X-ray crystallography and thermodynamics of crystallization. The supramolecular host with unusual crystal packing has been used for detection of TNP. Fluorescence quenching through RET-PET-ICT-ACQ mechanism results in strong pi-pi interaction between receptor and TNP. FT-IR (both simulated and experimental) has been performed to investigate the sensing event from solid phase perspective. The enhancement in enthalpy (ΔH) of the host-guest adduct suggests an endothermic reaction suitable for sensing heat sensitive explosive like TNP molecule. On the other hand entropy (ΔS) enhancement in crystal formation suggests trapping or releasing of solvent molecule; in reality it has been noticed from SCXRD study that acentonitrile has undergone co-crystallization in host-guest adduct. Ultimate energy (Efinal = Eadduct - Eprecursor) of adduct has been lowered up to -919.89 Hartree which favors the crystallization. The recognition event is highly selective for TNP, Cu2+ and F- among the other analytes where TNP shows fluorescence turn off and Cu2+, F- has shown turn on response at different spectroscopic energy. Indeed, the receptor proves to be a novel tritopic receptor for selective detection of cation, anion and neutral analyte with distinguishable signal. In real time stepping, chromatographic strips have been designed for on spot chromogenic and fluorogenic detection of TNP like explosive molecule for homeland safety.

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Publication details

The article was received on 16 Aug 2017, accepted on 13 Oct 2017 and first published on 13 Oct 2017


Article type: Paper
DOI: 10.1039/C7CE01494E
Citation: CrystEngComm, 2017, Accepted Manuscript
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    How explosive TNP interacts with small tritopic receptor: a combined crystallographic and thermodynamic approach

    P. Ghosh, S. Paul and P. Banerjee, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE01494E

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