Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Boronate ligands in materials
T2 - determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations
AU - Sene, Saad
AU - Reinholdt, Marc
AU - Renaudin, Guillaume
AU - Berthomieu, Dorothée
AU - Zicovich-wilson, Claudio M.
AU - Gervais, Christel
AU - Gaveau, Philippe
AU - Bonhomme, Christian
AU - Filinchuk, Yaroslav
AU - Smith, Mark E.
AU - Nedelec, Jean-marie
AU - Bégu, Sylvie
AU - Mutin, P. Hubert
AU - Laurencin, Danielle
PY - 2013/1/14
Y1 - 2013/1/14
N2 - 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, Ca[C4H9-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.
AB - 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, Ca[C4H9-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.
KW - boron
KW - density functional calculations
KW - IR spectroscopy
KW - NMR spectroscopy
KW - solid-state structures
U2 - 10.1002/chem.201203560
DO - 10.1002/chem.201203560
M3 - Journal article
VL - 19
SP - 880
EP - 891
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
SN - 0947-6539
IS - 3
ER -