A zinc-based coordination polymer as adsorbent for removal of trichlorophenol from aqueous solution: Synthesis, sorption and DFT studies

[Zn(hba)2(tmdp)]n (1), a Zn-coordination polymer (CP), prepared by the reaction of Zn(NO3)2•6H2O, 4-hydroxybenzoic acid (Hhba) and 4,4′- trimethylenedipyridine (tmdp) was reported. The compound characterised, using CHN, single crystal powder X-ray diffraction analysis, FT-IR, TGA techniques. It exhibits square pyramidal geometry, with zinc (II) atom coordinated to two nitrogen atoms from tmdp ligand molecules three oxygen hba molecules. carboxylate units are bridged through N-donor spacer ligand, thereby giving rise one-dimensional CP. PXRD analysis confirmed purity bulk (1). Compound (1) presented an adsorption capacity 207.8 mg/g for removal 2,4,6-trichlorophenol (TCP) aqueous solution. mechanism is governed π-π stacking electrostatic interactions, as obtained DFT studies. feasibility exothermic nature process indicated negative binding energy obtained.