Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 337, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2021.116337
Keywords
Azacalix[4]arene; Molecular sensor; Dual responsive probe; N-methyl-4-nitroaniline; Monocrotophos
Funding
- (DST-SERB) Science and Engineering Research Board [EMR/2016/001958]
- Projects of Large Research, Development, and Innovations Infrastructures (CESNET) Czech Republic [LM2015042]
- UGC Mid-Career Award [19-213/2018]
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A bifunctional probe based on azacalix[4]arene, BNAC, was demonstrated for the selective recognition of molecular toxins. The emission response of the host changes exclusively according to the functionalities attached to the guest molecules. Computational studies including molecular docking and DFT calculations were carried out to predict the binding affinity and investigate the binding mechanism.
We demonstrate an azacalix[4]arene based bifunctional probe, viz. bisnaphthylated-azacalix[4]arene (BNAC) for the selective recognition of molecular toxins such as monocrotophos (MCP) and N-methyl-4-nitroaniline (MNA). The photophysical properties, especially the emission studies were introduced for monitoring the host-guest complexation. Noteworthy, the emission responses of the host exclusively alter according to the functionalities attached to the guest molecules. For instance, MCP being electronrich enhances the emission intensity of BNAC upon complexation by donating electrons to the electrophilic sites of the receptor. Inversely, MNA having electron-withdrawing nitro groups readily interacts with the highly conjugated naphthalene rings and suppresses the emission maxima of the receptor through photoinduced electron transfer (PET). Job's plot reveals both MNA and MCP exhibit 1:1 stoichiometry upon complexation with BNAC. Computational studies including molecular docking and DFT calculations were carried out to predict the binding affinity, plausible host-guest interactions and to investigate the binding mechanism. (C) 2021 Elsevier B.V. All rights reserved.
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