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Coordination Polymers Based on Alkylboronate Ligands: Synthesis, Characterization, and Computational Modelling
Author(s) -
Berthomieu Dorothée,
Gervais Christel,
Renaudin Guillaume,
Reinholdt Marc,
Sene Saad,
Smith Mark E.,
Bonhomme Christian,
Laurencin Danielle
Publication year - 2015
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201402561
Subject(s) - chemistry , microcrystalline , crystallography , synchrotron , coordination complex , characterization (materials science) , solid state nuclear magnetic resonance , stereochemistry , nanotechnology , organic chemistry , metal , nuclear magnetic resonance , materials science , physics , nuclear physics
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 = C 4 H 9 , Oct = C 8 H 17 ). 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 · H 2 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.