Synthesis, crystal structure, and density functional theory study of a zinc(II) complex containing terpyridine and pyridine-2,6-dicarboxylic acid ligands: Analysis of the interactions with amoxicillin

Publication date: Available online 19 December 2018Source: Comptes Rendus ChimieAuthor(s): Adedibu C. Tella, Joshua A. Obaleye, Margaret D. Olawale, Jean Marie Vianney Ngororabanga, Adeniyi S. Ogunlaja, Susan A. BourneAbstractAn octahedral zinc(II) complex of 2,2′:6′,2″-terpyridine (Tpy) and pyridine-2,6-dicarboxylate (Pydc), [Zn(II)(Tpy)(Pydc)·4H2O] was synthesized and its structure was determined by a single-crystal X-ray diffraction. The ligand pyridine-2,6-dicarboxylate coordinated to the zinc(II) ion via two pairs of carboxylate oxygens and one nitrogen atom, whereas 2,2′:6′,2″-terpyridine also contributed three coordination bonds through its nitrogen atoms. [Zn(II)(Tpy)(Pydc)·4H2O] showed luminescence properties between 412 and 435 nm in DMSO. The solid-state octahedral geometry of [Zn(II)(Tpy)(Pydc)·4H2O] was also preserved in solution as confirmed by the observed UV λex = 346. Experimental and theoretical studies indicated that [Zn(II)(Tpy)(Pydc)·4H2O] interacted with amoxicillin. Density functional theory calculations at B3LYP/LanL2dz level of theory suggested that [Zn(II)(Tpy)(pydc)·4H2O] dimer interacts with (2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)-acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-24-carboxylic acid (amoxicillin) via highest occupied molecular orbital and lowest unoccupied molecular orbital, π–π interaction, hydrogen bond interaction, and van der Waals forces, thus influencing [Zn(II)(Tpy)(Pydc)·4H2O]...

Source: Comptes Rendus Chimie - December 20, 2018 Category: Chemistry Source Type: research