Dataset Information

Fused Nickel(II) Porphyrins-Sensing of Toxic Anions and Selected Metal Ions Through Supramolecular Interactions.

ABSTRACT: Ni(II) porphyrins having fused -NH group were synthesized and characterized by various spectroscopic techniques. The fused porphyrins 1 and 2 were used to detect species of opposite polarity. 1 was used to sense toxic anions viz. cyanide and fluoride ions whereas 2 was used for detecting some selective metal ions including toxic mercury(II) ions. 1 is having acidic -NH proton, which detects anions via hydrogen bonding interactions followed by anion-induced deprotonation. On the other hand, 2 senses the metal species via weak charge transfer interactions from oxygen atom of the formyl group to the added metal ions. The limit of detection was calculated in case of 1 as 2.13 and 3.15 ppm for cyanide and fluoride ions, respectively. Similarly, the detection limit was found to be 0.930, 2.231, and 0.718 ppm for Cu(II), Fe(III), and Hg(II) ions, respectively, for probe 2. The probes were recovered and reused for several cycles.

SUBMITTER: Dar TA

PROVIDER: S-EPMC7705245 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Fused Nickel(II) Porphyrins-Sensing of Toxic Anions and Selected Metal Ions Through Supramolecular Interactions.

Dar Tawseef Ahmad TA Sankar Muniappan M

Frontiers in chemistry 20201117

Ni(II) porphyrins having fused -NH group were synthesized and characterized by various spectroscopic techniques. The fused porphyrins 1 and 2 were used to detect species of opposite polarity. 1 was used to sense toxic anions viz. cyanide and fluoride ions whereas 2 was used for detecting some selective metal ions including toxic mercury(II) ions. 1 is having acidic -NH proton, which detects anions via hydrogen bonding interactions followed by anio ...[more]

PMID: 33282838

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Project description:Chelation complexes of the histidine-containing tripeptides HisAlaAla, AlaHisAla, and AlaAlaHis with Ni(II) and Cu(II) having a -1 net charge are characterized in the gas phase by infrared multiple-photon dissociation (IRMPD) spectroscopy and density functional theory calculations. We address the question of whether the gas-phase complexes carry over characteristics from the corresponding condensed-phase species. We focus particularly on three aspects of their structure: (i) square-planar chelation by the deprotonated amide nitrogens around the metal ion (low-spin for the Ni case), (ii) metal-ion coordination of the imidazole side chain nitrogen, and (iii) the exceptional preference for metal-ion chelation by peptides with His in the third position from the N-terminus, as in the amino terminal Cu and Ni (ATCUN) motif. We find that square-planar binding around the metal ion, involving bonds to both deprotonated backbone nitrogens, one of the carboxylate oxygens and the N-terminal nitrogen, is the dominant binding motif for all three isomers. In contrast to the condensed-phase behavior, the dominant mode of binding for all three isomers does not involve the imidazole side chain, which is instead placed outside the coordination zone. Only for the AlaAlaHis isomer, the imidazole-bound structure is also detected as a minority population, as identified from a distinctive short-wavelength IR absorption. The observation that this conformation exists only for AlaAlaHis correlates with condensed-phase behavior at neutral-to-basic pH, in the sense that the isomer with His in the third position is exceptionally disposed to metal ion chelation by four nitrogen atoms (4N) when compared with the other isomers. These results also emphasize the divergence between the conformational stabilities in the gas phase and in solution or crystalline environments: in the gas phase, direct metal binding of the imidazole is overall less favorable than the alternative of a remote imidazole that can act as an intramolecular H-bond donor enhancing the gas-phase stability.

Dataset Information

Fused Nickel(II) Porphyrins-Sensing of Toxic Anions and Selected Metal Ions Through Supramolecular Interactions.

Publications

Fused Nickel(II) Porphyrins-Sensing of Toxic Anions and Selected Metal Ions Through Supramolecular Interactions.

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