Unconventional Dual Donor-Acceptor Topologies of Aromatic Rings in Amine-Based Polymeric Tetrahedral Zn(II) Compounds Involving Unusual Non-Covalent Contacts: Antiproliferative Evaluation and Theoretical Studies

Two Zn(II) coordination polymers, viz., [Zn2Cl2(H2O)2(µ-4-AmBz)2]n (1) and [ZnCl2(µ-3-AmPy)2]n (2) (4-AmBz = 4-aminobenzoate, 3-AmPy 3-aminopyridine) have been prepared at room temperature characterized using elemental analysis, FT-IR, electronic spectroscopy, TGA (thermogravimetric analysis) single crystal XRD. Crystal structure analyses of the polymers unfold presence non-covalent anion–π, π-stacking unusual NH2(amino)⋯π interactions which provide rigidity to structures. Unconventional Type I Cl⋯Cl also play a pivotal role in stability compound 1. Molecular electrostatic potential (MEP) surface analysis reveals that MEP values over center aromatic rings coordinated 4-AmBz moieties are positive on one side negative other confirms dual donor-acceptor topologies explains concurrent formation NH2···π anion–π interactions. DFT (density functional theory) calculations, QTAIM (quantum theory atoms molecules) NCI plot (non-covalent index) index reveal among various contacts involved packing compounds, H-bonds 1 π-interactions (NH2···π, π-π, anion–π) 2 energetically significant. We explored vitro cytotoxic compounds Dalton’s lymphoma (DL) cancer cells trypan blue apoptosis assays. The studies show can significantly exhibit cytotoxicity DL with minimum healthy PBMC cells. docking effectively bind antiapoptotic target proteins; thereby establishing activity relationship compounds.