4.6 Article

Spectroscopic, computational, anti-bacterial studies of bivalent metal complexes of N-picolyl-amine dithiocarbamate

Journal

JOURNAL OF MOLECULAR STRUCTURE
Volume 1276, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.molstruc.2022.134730

Keywords

Picolylamine; Dithiocarbamate; Single -pot reaction; DFT; Complexes

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This study synthesized seven picolylamine dithiocarbamate complexes of M(II) ions (CoII, NiII, CuII, PdII, ZnII, CdII, and HgII) and investigated their structural geometries and properties. The complexes showed a square planar or tetrahedral geometry formed by the coordination of the dithiocarbamate ligand through sulfur atoms. Surface structural analysis revealed nano-pattern properties, such as a nano-flower pattern in Cd(II) and Hg(II) complexes. The complexes exhibited remarkable antibacterial activity against both Gram-positive and Gram-negative bacteria.
This study reports the synthesis of seven picolylamine dithiocarbamate complexes of M(II) {M = CoII ( 1 ), NiII ( 2 ), CuII ( 3 ), PdII ( 4 ), ZnII ( 5 ), CdII ( 6 ) and HgII ( 7 )}. CHN analysis, conductivity measurements, mag-netic susceptibility measurement, FT-IR, 1 H and 13C-NMR, SEM, and XRD were used to investigate the structural geometries of the complexes. The dithiocarbamate ligand coordinates to the M(II) ion in a bidentate mode through sulfur atoms forming a square planar or tetrahedral geometry. Moreover, the surface structural analysis revealed nano-pattern properties. For instance, complexes of Cd(II) and Hg(II) showed a nano-flower pattern, averaging 2-5 mu m. Furthermore, the obtained complexes exhibited bi-ological activity properties. The results showed that the new metal (II) compounds possessed remark-able antibacterial inhibition activity against both Gram-positive and Gram-negative bacteria. Additionally, the complexes [Ni(PA-dtc)2], [Cu(PA-dtc)2], and [Pd(PA-dtc)2] were theoretically studied and their quan-tum parameters were evaluated using Gaussian 09 program at B3LYP/SDD level of theory. The optimized structures of all of the three complexes showed square planar geometry. The calculated bond lengths showed close values, specifically for CSS and C -N group, which suggests a partially double bond charac-ter. Other quantum parameters have evaluated and showed similar properties such as the total energy, HOMO-LUMO energy gap, Affinity, Hardness, and dipole moment.(c) 2022 Elsevier B.V. All rights reserved.

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