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
| dc.contributor.author | Tella, Adedibu C. | |
| dc.contributor.author | Obaleye, Joshua A. | |
| dc.contributor.author | Olawale, Margaret D. | |
| dc.contributor.author | Ngororabanga, Jean Marie Vianney | |
| dc.contributor.author | Ogunlaja, Adeniyi S. | |
| dc.contributor.author | Bourne, Susan A. | |
| dc.date.accessioned | 2021-03-01T12:22:16Z | |
| dc.date.available | 2021-03-01T12:22:16Z | |
| dc.date.issued | 2018-12-19 | |
| dc.description | Staff Publication | en_US |
| dc.description.sponsorship | An octahedral zinc(II) complex of 2,20:60,200-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 2,20:60,200-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 lex ¼ 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, pep interaction, hydrogen bond interaction, and van der Waals forces, thus influencing [Zn(II)(Tpy)(Pydc)$4H2O] properties. | en_US |
| dc.identifier.citation | Tella, A. C., Obaleye, J. A., Olawale, M. D., Vianney Ngororabanga, J. M., Ogunlaja, A. S., & Bourne, S. A. (2018). 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. Comptes Rendus Chimie. doi:10.1016/j.crci.2018.11.007 | en_US |
| dc.identifier.uri | https://doi.org/10.1016/j.crci.2018.11.007 | |
| dc.identifier.uri | http://repository.elizadeuniversity.edu.ng/handle/20.500.12398/880 | |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier | en_US |
| dc.subject | Crystal structure | en_US |
| dc.subject | Amoxicillin | en_US |
| dc.subject | Luminescence | en_US |
| dc.subject | DFT calculations | en_US |
| dc.title | 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 | en_US |
| dc.type | Article | en_US |