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 - Coordination polymers based on alkylboronate ligands
T2 - synthesis, characterization, and computational modelling
AU - Berthomieu, Dorothée
AU - Gervais, Christel
AU - Renaudin, Guillaume
AU - Reinholdt, Marc
AU - Sene, Saad
AU - Smith, Mark E.
AU - Bonhomme, Christian
AU - Laurencin, Danielle
PY - 2015/3
Y1 - 2015/3
N2 - 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 = C4H9, Oct = C8H17). All were obtained as microcrystalline powders, and their structures were solved by synchrotron powder X-ray diffraction. IR and multinuclear (13C, 11B, 43Ca, 87Sr and 1H) 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·H2O 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.
AB - 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 = C4H9, Oct = C8H17). All were obtained as microcrystalline powders, and their structures were solved by synchrotron powder X-ray diffraction. IR and multinuclear (13C, 11B, 43Ca, 87Sr and 1H) 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·H2O 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.
KW - Boronates
KW - Coordination polymers
KW - Density functional calculations
KW - Solid-state NMR spectroscopy
KW - Alkaline earth metals
KW - IR spectroscopy
U2 - 10.1002/ejic.v2015.7
DO - 10.1002/ejic.v2015.7
M3 - Journal article
VL - 2015
SP - 1182
EP - 1191
JO - European Journal of Inorganic Chemistry
JF - European Journal of Inorganic Chemistry
SN - 1434-1948
IS - 7
ER -