Abstract
Two alkaline-earth coordination compounds, [Ba(C8H4N4O2)(H2O)4] n , (I), and [Sr(C8H4N4O2)(H2O)3] n , (II), from the one-pot hydrolysis transformation of benzoyl chloride and the in situ self-assembled [2+3] cyclo-addition of nitrile are presented. These coordination compounds are prepared by reacting 4-cyano-benzoyl chloride with divalent alkaline-earth salts (BaCl2 and SrCl2) in aqueous solution under hydro-thermal conditions. The mononuclear coordination compounds (I) and (II) show the same mode of coordination of the organic ligands. The cohesion of the crystalline structures is provided by hydrogen bonds and π-stacking inter-actions, thus forming three-dimensional supra-molecular networks. The two compounds have a three-dimensional (3,6)-connected topology, and the structural differences between them is in the number of water mol-ecules around the alkaline earth metals. Having the same emission frequencies, the compounds exhibit photoluminescence properties with a downward absorption value from (I) to (II).
Highlights
Two alkaline-earth coordination compounds, [Ba(C8H4N4O2)(H2O)4]n, (I), and [Sr(C8H4N4O2)(H2O)3]n, (II), from the one-pot hydrolysis transformation of benzoyl chloride and the in situ self-assembled [2 + 3] cycloaddition of nitrile are presented
The two compounds have a three-dimensional (3,6)-connected topology, and the structural differences between them is in the number of water molecules around the alkaline earth metals
The complexation and formation of both the tetrazole and carboxylate groups occurred in situ under hydrothermal conditions from a 4-cyano-benzoyl chloride and the alkaline earth salts BaCl2Á2H2O and SrCl2Á6H2O, giving the title compounds poly[di--aqua-diaqua[3-5-(4-carboxylatophenyl)-1H-1,2,3,4-tetrazol-1-ido-4O:O,O0:O00]barium(II)] (I)
Summary
Studies on a wide variety of tetrazolyl-5substituted coordination compounds have proliferated (Klapotke & Stierstorfer, 2009; Fischer et al, 2011). Chemists have focused on transition-metal compounds, while studies with alkaline-earth metal–tetrazol coordination compounds remain scarce. This led us to further explore this type of compound, and to study their topological and physical properties. In our study we selected a (tetrazolcarboxylate) bifunctional ligand, which is able to adopt several coordination modes, resulting in a variety of crystal structures (Ouellette et al, 2012; Sun et al, 2013; Wei et al, 2012). The crystal structures of compounds (I) and (II) show similar topologies, the main difference being the coordination polyhedron around the metal center. The geometry deviates by 4.424 compared to the theoretical model as proposed by SHAPE 2.1 software
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