Coordination polymers based on alkylboronate ligands: synthesis, characterization, and computational modelling

Dorothée Berthomieu (1) , Christel Gervais (2) , Guillaume Renaudin (3) , Marc Reinholdt (1) , Saad Sene (1) , Mark E. Smith (4) , Christian Bonhomme (2) , Danielle Laurencin (1)

1 ICGM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
2 LCMCP - Laboratoire de Chimie de la Matière Condensée de Paris
3 ICCF - Institut de Chimie de Clermont-Ferrand
4 University of Warwick [Coventry]

Boronate ligands (R-B(OH)3-) have recently started to attract attention for the elaboration of coordination polymer networks. Here, three new crystalline structures involving butyl and octylboronate ligands are described: Sr(Bu-B(OH)3)2, Ca(Oct-B(OH)3)2 and Sr(Oct-B(OH)3)2. All were obtained as microcrystalline powders, and their structures were solved using synchrotron powder X-ray diffraction data. IR and multinuclear (13C, 11B, 43Ca, 87Sr and 1H) solid state NMR characterizations were carried out on the materials. Computational models of the novel Sr(Bu-B(OH)3)2 phase and of the previously reported Sr(Ph-B(OH)3)2.H2O structure were then developed. IR O-H stretching modes and NMR parameters were calculated for these models, and discussed in view of the experimental spectra. This work confirms the importance of performing computational studies on boronate phases, to determine the nature of the H-bond network within the materials, and better understand their spectroscopic signatures.

Domaines: Chimie inorganique; Matériaux

Dorothée Berthomieu, Christel Gervais, Guillaume Renaudin, Marc Reinholdt, Saad Sene, et al.. Coordination polymers based on alkylboronate ligands: synthesis, characterization, and computational modelling. European Journal of Inorganic Chemistry, 2015, pp.1182-1191. ⟨10.1002/ejic.201402561⟩. ⟨hal-01175713⟩