An ionic receptor for Zn2+ metal ion using synthesised bis-formylpyrazole calix[4]arene and its computational study

作者：Mohan Brij^*; Modi Krunal; Bhatia Pankaj; Sharma H. K.; Mishra Divya; Jain Vinod K.; Arora Lakhbeer Singh

来源：Supramolecular Chemistry, 2018, 30(7): 589-599.

DOI：10.1080/10610278.2017.1415437

• Formylpyrazole
• calixarene
• UV-vis
• Zn2+ sensor
• DFT calculation

Newly synthesised receptor Bis-(1,3-diphenyl-pyrazolyl methylene acetohydrazide)Calix[4]arene (DPPMACA) was evaluated for cation binding ability. The receptor DPPMACA selectively interact with Zn2+ metal ion as assessed through UV-visible spectroscopy with a bathochromic shift of 14nm but gave negligible response for other metal cations used as their sulfates. The stoichiometry observed as 1:1 with stability constant 6.438x10(3)M(-1). Additionally, computational visions were concentrated for studying the stability and spectroscopic analysis of the DPPMACA-Zn2+ complex using docking, molecular dynamics simulations and density functional theory (DFT) along with time-dependent density functional theory (TD-DFT). The calculations significantly supplement the findings and elucidate the structural geometry and mode of interactions in supramolecular complexation. Herein, we witnessed that DPPMACA was selectively stabilized by Metal-donor and Metal-acceptor contacts with Zn2+ to generate a low-energy complex. These findings are of wide interest, especially because Zn2+ is a well-known biological important cation.
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• 出版日期2018