Synthesis, X-ray crystal structure, photo luminescent property, antimicrobial activities and DFT computational study of Zn(II) coordination polymer derived from multisite N,O donor Schiff base ligand (H 2 L 1 )

2017 
Abstract A unique thiocyanato linked 1D chain of Zn(II) coordination polymer [Zn 2 L 1 ( μ 1,3 -SCN)( η 1 SCN)] n ( 1 ) has been synthesized using potential multisite compartmental N,O donor Schiff base blocker ligand (L 1 H 2 ) in presence of Zn(OAc) 2 and KSCN. The Schiff base ligand [N, N′-bis(3-methoxysalicylidenimino)-1,3-daminopropane] (L 1 H 2 ) is 2:1 M ratio condensation product of O -vaniline and 1,3-diaminopropane in methanol medium. The characterization of Complex 1 was accomplished by means of different micro analytical techniques like elemental analyses, IR, UV–Vis, 1 H NMR, emission spectroscopy and Single X-ray crystallographic study. Complex 1 crystallizes in Orthorhombic system, space group Pbca , with values a  = 11.579(2), b  = 18.538(3), and c  = 22.160(4) A; α  =  β  = γ = 90.00°; V = 4756.6(14) and Z  = 8. The single crystal X-ray revealed that the one dimensional chain system with the repeating unit [Zn 2 ( μ 1,3 -SCN)( η 1 SCN)(L 1 ) ] n bridge by an end to end μ 1,3 thiocyanate anion. Within each repeating unit two different types of Zn(II) ions are present. One of these is five-coordinate in a square pyramidal geometry while the other is six-coordinate in an octahedral geometry. A brief but lucid comparative approach has been demonstrated in between Schiff base (L 1 H 2 ) and complex 1 with respect to their photoluminescence activities. Active luminescence behavior of complex 1 in presence of ligand (L 1 H 2 ) is due to quenching of PET process which is mediated by ‘chelating effect’. Complex 1 exhibits strong antimicrobial efficacy against some important Gram + ve and Gram -ve bacteria. Apart from antimicrobial potential, a combined experimental and theoretical investigation has been performed via DFT on molecular structure of complex 1 with respect to Hirshfeld surface analysis.
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