Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid‐State NMR Spectroscopies and DFT Calculations |
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| Authors: | Saad Sene Marc Reinholdt Dr Guillaume Renaudin Dr Dorothée Berthomieu Prof Claudio M Zicovich‐Wilson Prof Christel Gervais Dr Philippe Gaveau Prof Christian Bonhomme Dr Yaroslav Filinchuk Prof Mark E Smith Prof Jean‐Marie Nedelec Dr Sylvie Bégu Dr P Hubert Mutin Dr Danielle Laurencin |
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| Institution: | 1. Institut Charles Gerhardt de Montpellier, UMR 5253, Université de Montpellier 2, CC 1701, Place E. Bataillon, F‐34095 Montpellier cedex 05 (France), Fax: (+33)?4‐6714‐3852;2. Clermont Université, ENSCCF, Institut de Chimie de Clermont‐Ferrand, BP 10448, F‐63000 Clermont‐Ferrand (France);3. CNRS, UMR 6296, ICCF, F‐63171 Aubière (France);4. Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, 62209 Cuernavaca, Morelos (Mexico);5. LCMCP, UMR CNRS 7574, UPMC Université Paris 06, Collège de France, 11 place Marcelin Berthelot, 75231 Paris Cedex 05 (France);6. Swiss‐Norwegian Beamlines at ESRF, 6 rue Jules Horowitz, BP 220, F‐38043 Grenoble (France);7. Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Place L. Pasteur 1, B‐1348, Louvain la Neuve (Belgium);8. Vice‐Chancellor's Office, University House, Lancaster University, Lancaster, LA1 4YW (UK);9. Magnetic Resonance Centre, Department of Physics, University of Warwick, Coventry, CV4 7HS (UK) |
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| Abstract: | Boronic acids (R‐B(OH)2) are a family of molecules that have found a large number of applications in materials science. In contrast, boronate anions (R‐B(OH)3?) have hardly been used so far for the preparation of novel materials. Here, a new crystalline phase involving a boronate ligand is described, CaC4H9‐B(OH)3]2, which is then used as a basis for the establishment of the spectroscopic signatures of boronates in the solid state. The phase was characterized by IR and multinuclear solid‐state NMR spectroscopy (1H, 13C, 11B and 43Ca), and then modeled by periodic DFT calculations. Anharmonic OH vibration frequencies were calculated as well as NMR parameters (by using the Gauge Including Projector Augmented Wave—GIPAW—method). These data allow relationships between the geometry around the OH groups in boronates and the IR and 1H NMR spectroscopic data to be established, which will be key to the future interpretation of the spectra of more complex organic–inorganic materials containing boronate building blocks. |
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| Keywords: | boron density functional calculations IR spectroscopy NMR spectroscopy solid‐state structures |
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