Research Article: The role of π–π stacking and hydrogen-bonding inter­actions in the assembly of a series of isostructural group IIB coordination compounds

Date Published: February 01, 2019

Publisher: International Union of Crystallography

Author(s): Taraneh Hajiashrafi, Roghayeh Zekriazadeh, Keith J. Flanagan, Farnoush Kia, Antonio Bauzá, Antonio Frontera, Mathias O. Senge.


This article describes the syntheses, crystal structures and theoretical calculations of six group IIB coordination compounds containing a 2-{[(2-meth­oxy­phen­yl)imino]­meth­yl}phenol ligand to provide further insight into the role of π-stacking and hydrogen bonding in metallo­supra­molecular assembly.

Partial Text

Over the last two decades, the supra­molecular chemistry of metal-containing compounds has attracted intense attention, due not only to their fascinating structures (Holliday & Mirkin, 2001 ▸; Brammer, 2004 ▸), but also their potential applications in diverse fields such as medicine (McKinlay et al., 2010 ▸; Reedijk, 2009 ▸), ion and mol­ecular recognition (Custelcean et al., 2012 ▸; Busschaert et al., 2015 ▸) and catalysis (Wang et al., 2013 ▸; Wiester et al., 2011 ▸).

We herein reported the syntheses and structural characterization of six new metal complexes based on the 2-{[(2-meth­oxy­phen­yl)imino]­meth­yl}phenol ligand. All compounds exhibited an infinite 1D ladder in the solid state governed by the formation of hydrogen-bonding and π–π stacking inter­actions in the solid state. The crystal structure of these compounds was studied using geometrical and Hirshfeld surface analyses. They have also been studied using M06-2X/def2-TZVP calculations and Bader’s theory of ‘atoms in mol­ecules’. The energies associated with the inter­actions, including the contribution of the different forces, have been evaluated. In general, the π–π stacking inter­actions are stronger than those reported for conventional π–π complexes, that is attributed to the influence of the metal coordination, which is stronger for Zn than for either Cd or Hg. The results reported herein might be useful for understanding the solid-state architecture of metal-containing materials that contain MIIX2 subunits and organic aromatic ligands.




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