title: Boronate ligands in materials: determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations.
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, Ca[C(4)H(9)-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 ((1)H, (13)C, (11)B and (43)Ca), 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 (1)H 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.
authors.affiliation: Institut Charles Gerhardt de Montpellier, UMR 5253, Université de Montpellier 2, CC 1701, Place E. Bataillon, F-34095 Montpellier cedex 05, France.
authors.forename: Saad
authors.initials: S
authors.lastname: Sene
authors.forename: Marc
authors.initials: M
authors.lastname: Reinholdt
authors.forename: Guillaume
authors.initials: G
authors.lastname: Renaudin
authors.forename: Dorothée
authors.initials: D
authors.lastname: Berthomieu
authors.forename: Claudio M
authors.initials: CM
authors.lastname: Zicovich-Wilson
authors.forename: Christel
authors.initials: C
authors.lastname: Gervais
authors.forename: Philippe
authors.initials: P
authors.lastname: Gaveau
authors.forename: Christian
authors.initials: C
authors.lastname: Bonhomme
authors.forename: Yaroslav
authors.initials: Y
authors.lastname: Filinchuk
authors.forename: Mark E
authors.initials: ME
authors.lastname: Smith
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: Nedelec
authors.forename: Sylvie
authors.initials: S
authors.lastname: Bégu
authors.forename: P Hubert
authors.initials: PH
authors.lastname: Mutin
authors.forename: Danielle
authors.initials: D
authors.lastname: Laurencin
mesh_terms: D001897:Boronic Acids / Q000737:chemistry*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D001897:Boronic Acids; D008024:Ligands