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

Tella, Adedibu C.; Obaleye, Joshua A.; Olawale, Margaret D.; Ngororabanga, Jean Marie Vianney; Ogunlaja, Adeniyi S.; Bourne, Susan A.

Please use this identifier to cite or link to this item: http://repository.elizadeuniversity.edu.ng/jspui/handle/20.500.12398/880

Full metadata record

DC Field	Value	Language
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.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/jspui/handle/20.500.12398/880	-
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.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
Appears in Collections:	Research Articles

Files in This Item:

File	Description	Size	Format
1-s2.0-S1631074818302741-main.pdf		3.15 MB	Adobe PDF	View/Open

Show simple item record

EUSpace