Inorganics, Journal Year: 2024, Volume and Issue: 12(10), P. 267 - 267

Published: Oct. 14, 2024

In the present work, we reported synthesis and characterization [single crystal X-ray diffraction technique, spectroscopic, etc.] of two new Ni(II) Zn(II) coordination compounds, viz. [Ni(2,6-PDC)2]2[Ni(en)2(H2O)2]2[Ni(en)(H2O)4]·4H2O (1) [Zn(2,6-PDC)(Hdmpz)2] (2) (where 2,6-PDC = 2,6-pyridinedicarboxylate, en ethylene-1,2-diamine, Hdmpz 3,5-dimethyl pyrazole). Compound 1 is found to crystallize as a multicomponent compound with five discrete complex moieties, whereas 2 isolated mononuclear compound. A deep analysis structure unfolds unusual dual enclathration guest cationic moieties within supramolecular host cavity stabilized by anion–π, π-stacking, N–H⋯O, C–H⋯O, O–H⋯O hydrogen bonding interactions. Again, presence unconventional C–H⋯π(chelate ring) interactions along C–H⋯N bonding, C–H⋯π(pyridyl) These non-covalent were further studied theoretically using density functional theory (DFT) calculations, molecular electrostatic potential (MEP) surfaces, interaction (NCI) plot index, quantum atoms in molecules (QTAIM) computational tools. The study displays that π-stacking or H bonds greatly tune directionality 1, although non-directional forces dominate energetically. For 2, combined QTAIM/NCI confirms other weak obtained from analysis. Further, individual energy contributions these yet significant have also been determined computationally.

Language: Английский