Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling. Issue 7 (9th September 2014)

• Record Type: Journal Article
• Authors: Berthomieu, Dorothée; Gervais, Christel; Renaudin, Guillaume; Reinholdt, Marc; Sene, Saad; Smith, Mark E.; Bonhomme, Christian; Laurencin, Danielle
• Other Names: Leroux Fabrice sponsoringEditor.; Rabu Pierre sponsoringEditor.; Sommerdijk Nico A. J. M. sponsoringEditor.; Taubert Andreas sponsoringEditor.
• Is Part Of: European journal of inorganic chemistry. Issue 7(2015)
• Page Start: 1182
• Page End: 1191
• Publication Date: 2014-09-09
• Subjects: Boronates -- Coordination polymers -- Density functional calculations -- Solid‐state NMR spectroscopy -- Alkaline earth metals -- IR spectroscopy; Chemistry, Inorganic -- Periodicals; Organometallic chemistry -- Periodicals; Bioinorganic chemistry -- Periodicals; Solid state chemistry -- Periodicals; 546
• DOI: 10.1002/ejic.201402561
• Languages: English
• ISSNs: 1434-1948

Abstract

Abstract: 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 (Bu = C4 H9, Oct = C8 H17 ). All were obtained as microcrystalline powders, and their structures were solved by synchrotron powder X‐ray diffraction. IR and multinuclear ( 13 C, 11 B, 43 Ca, 87 Sr and 1 H) solid‐state NMR characterizations were performed on the materials. Computational models of the new Sr[Bu–B(OH)3 ]2 phase and the previously reported Sr[Ph–B(OH)3 ]2 · H2 O structure were then developed. The IR O–H stretching modes and NMR parameters were calculated for these models and are discussed in view of the experimental spectra. This work confirms the importance of computational studies on boronate phases to determine the nature of the H‐bond network within the materials and to better understand their spectroscopic signatures. Abstract : The synthesis and characterization of three new crystalline alkylboronate structures are described, together with their DFT modelling and calculations of solid‐state NMR parameters and IR O–H stretching frequencies.