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Molecular and crystalline architectures based on HgI2: from metallamacrocycles to coordination polymer

Abstract

Three metallamacrocycles and one coordination polymer were obtained by using coordination driven self-assembly of HgI2 salt with four different ligands: 2,2’-butan-1,4-diylbis(oxy)dianiline (L1), 1,4-bis(2'-formylphenyl)-1,4-dioxabutane bis(isonicotinoylhydrazone) (L2), (E)-N'-(pyridin-3-ylmethylene)isonicotinohydrazide (L3) and (E)-1-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)methanimine (L4). The coordination compounds were studied by elemental analysis, FT-IR spectroscopy and single-crystal X-ray diffraction analyses. Reaction of HgI2 salt with L1, L2 and L3 yields metallamacrocycles of formula [(HgI2)2(µ-L1)2] (1), [(HgI2)2(µ-L2)2] (2), [HgI2(µ-L3)]4 (3). In contrast the reaction with L4 under the same conditions yields a coordination polymer of formula [{HgI2(L4)}]n (4). In addition, the X-ray structure of L2 is also reported. The influence of the flexibility of the ligand on the final shape and nuclearity of the macrocycle is also analysed. Hirshfeld surface analysis and fingerprint plots facilitate a comparison of intermolecular interactions in all compounds, which are crucial in in the construction of the supramolecular architectures. Finally, some noncovalent interactions have been evaluated energetically using DFT calculations and characterized using the Bader’s theory of atoms-in-molecules.

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Publication details

The article was received on 02 Apr 2017, accepted on 16 May 2017 and first published on 16 May 2017


Article type: Paper
DOI: 10.1039/C7CE00628D
Citation: CrystEngComm, 2017, Accepted Manuscript
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    Molecular and crystalline architectures based on HgI2: from metallamacrocycles to coordination polymer

    G. Mahmoudi, E. Zangrando, A. Bauza, W. Maniukiewicz, R. Carballo, A. V. Gurbanov and A. Frontera, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE00628D

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