چکیده
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In this study, nine mercuryIJII) complexes of the composition [HgIJLn)IJX)2] (X = Cl, Br and I, n =1–3), (L1 =
2-pyridine piconyl hydrazone); L2 = (2-acetylpyridine piconyl hydrazone) and L3 = (2-phenylpyridine
piconyl hydrazone) are synthesized and spectroscopically characterized. Single-crystal X-ray crystallogra-
phy showed that the molecular complexes can aggregate into larger entities depending upon the anion
coordinated to the metal centre. Moreover, Hirshfeld surface (HS) analyses were employed to gain addi-
tional insight into interactions responsible for the packing of complexes 1–9. Quantitative examination of
2D fingerprint plots revealed, among others, the dominating participation of H⋯H and H⋯X interactions in
the molecular packing. Moreover, C–H⋯X hydrogen bonds, π–π, and chelate-ring–π interactions are de-
scribed and analysed by means of density functional theory (DFT) calculations since they play an important
role in the construction of three-dimensional supramolecular frameworks. The influence of the halide on
the energetic features of the assemblies has been also studied.
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