Synthesis, structural analyses and antimicrobial activity of the water soluble 1D coordination polymer [Ag(3-aminopyridine)]ClO4

• Published in: Journal of molecular structure 2017-12, Vol.1149, p.58-68
• Main Authors: Soliman, Saied M., Elsilk, Sobhy E.
• Format: Article
• Language: English
• Subjects: AIM; Antimicrobial activity; Dispersion effect; NBO; Silver(I); TPSSTPSS
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2017.07.072

The synthesis, characterization and molecular structure aspects of the [Ag(3-aminopyridine)]ClO4 coordination polymer have been presented. Single crystal X-ray diffraction (SC-XRD) analysis showed that the asymmetric unit consists of two Ag, one 3-aminopyridine (3APy) and one ionic perchlorate anion. The 3-aminpyridine (3APy) acts as a bridged ligand connecting the Ag-atoms via the amine and pyridine ring N-atoms leading to the formation of 1D coordination polymer. The perchlorate anion connects the 1D chains via a complicated set of NH⋯O and CH⋯O hydrogen bonding interactions. Strong FTIR spectral bands at 1143.1, 1116.7 and 1085.6 cm−1 and a weak band at 932.9 cm−1 revealed the ionic character of the complex. Single point DFT calculations combined with atoms in molecules (AIM) and natural bond orbital (NBO) analyses indicated stronger AgN(py) than AgN(NH2) interaction. The former has more covalent character according to the AIM topological parameters. The Ag⋯O interactions are weak and are mainly affected by dispersion interactions. Of the six DFT methods used for geometry optimizations, the TPSSTPSS then PBEPBE are the most powerful DFT methods to predict the AgN distances. Effect of methods on the frontier molecular orbitals energies and shapes are also presented. Preliminary antimicrobial studies showed that the [Ag(3APy)]ClO4 complex has more activity against all the studied microorganisms than the free 3APy. [Display omitted] •The water soluble, [Ag(3APy)]ClO4, 1D coordination polymer is synthesized.•Its structural aspects were studied using AIM, NBO and SC-XRD analyses.•The 1D chains are interconnected by H-bonding interactions.•DFT/TPSSTPSS method is the best to predict the Ag-N distances.•Aqueous solution of [Ag(3APy)]ClO4 showed high antimicrobial activity.