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Boronate ligands in materials: Determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations

Bibliographic reference Sene, S. ; Reinholdt, M. ; Renaudin, G. ; Berthomieu, D. ; Zicovich-Wilson, C.M. ; et. al. Boronate ligands in materials: Determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations. In: Chemistry - A European Journal, Vol. 19, no.3, p. 880-891 (2013)
Permanent URL http://hdl.handle.net/2078.1/126382
  1. Boronic Acids : Preparation and Applications in Organic Synthesis, Medicine and Materials, ISBN:9783527639328, 10.1002/9783527639328
  2. Nishiyabu Ryuhei, Kubo Yuji, James Tony D., Fossey John S., Boronic acid building blocks: tools for self assembly, 10.1039/c0cc02921a
  3. El-Kaderi H. M., Hunt J. R., Mendoza-Cortes J. L., Cote A. P., Taylor R. E., O'Keeffe M., Yaghi O. M., Designed Synthesis of 3D Covalent Organic Frameworks, 10.1126/science.1139915
  4. Côté Adrien P., El-Kaderi Hani M., Furukawa Hiroyasu, Hunt Joseph R., Yaghi Omar M., Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic Frameworks, 10.1021/ja0751781
  5. Feng Xiao, Liu Lili, Honsho Yoshihito, Saeki Akinori, Seki Shu, Irle Stephan, Dong Yuping, Nagai Atsushi, Jiang Donglin, High-Rate Charge-Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction, 10.1002/anie.201106203
  6. Feng Xiao, Liu Lili, Honsho Yoshihito, Saeki Akinori, Seki Shu, Irle Stephan, Dong Yuping, Nagai Atsushi, Jiang Donglin, High-Rate Charge-Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction, 10.1002/ange.201106203
  7. Lukose Binit, Kuc Agnieszka, Heine Thomas, The Structure of Layered Covalent-Organic Frameworks, 10.1002/chem.201001290
  8. Chem. Soc. Rev. 2012
  9. Reinholdt Marc, Croissant Jonas, Di Carlo Lidia, Granier Dominique, Gaveau Philippe, Bégu Sylvie, Devoisselle Jean-Marie, Mutin P. Hubert, Smith Mark E., Bonhomme Christian, Gervais Christel, van der Lee Arie, Laurencin Danielle, Synthesis and Characterization of Crystalline Structures Based on Phenylboronate Ligands Bound to Alkaline Earth Cations, 10.1021/ic200961a
  10. Folliet Nicolas, Roiland Claire, Bégu Sylvie, Aubert Anne, Mineva Tzonka, Goursot Annick, Selvaraj Kaliaperumal, Duma Luminita, Tielens Frederik, Mauri Francesco, Laurent Guillaume, Bonhomme Christian, Gervais Christel, Babonneau Florence, Azaïs Thierry, Investigation of the Interface in Silica-Encapsulated Liposomes by Combining Solid State NMR and First Principles Calculations, 10.1021/ja201002r
  11. Xiang Ye, Du Jincheng, Effect of Strontium Substitution on the Structure of 45S5 Bioglasses, 10.1021/cm102889q
  12. Hafner Jürgen, Ab-initiosimulations of materials using VASP: Density-functional theory and beyond, 10.1002/jcc.21057
  13. Walker Andrew M., Civalleri Bartolomeo, Slater Ben, Mellot-Draznieks Caroline, Corà Furio, Zicovich-Wilson Claudio M., Román-Pérez Guillermo, Soler José M., Gale Julian D., Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al), 10.1002/ange.201002413
  14. Almora-Barrios Neyvis, De Leeuw Nora H., Molecular Dynamics Simulation of the Early Stages of Nucleation of Hydroxyapatite at a Collagen Template, 10.1021/cg201092s
  15. Woodley Scott M., Catlow Richard, Crystal structure prediction from first principles, 10.1038/nmat2321
  16. Rojas Alex, Martínez-Morales Evangelina, Zicovich-Wilson Claudio M., Camblor Miguel A., Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations, 10.1021/ja209832y
  17. Nour Zalfa, Petitjean Hugo, Berthomieu Dorothee, Cooperative Cation Migrations upon CO Addition in CuI- and Alkali-Exchanged Faujasite: A DFT Study, 10.1021/jp106630m
  18. Guesmi H., Berthomieu D., Kiwi-Minsker L., Reactivity of oxygen species formed upon N2O dissociation over Fe–ZSM-5 zeolite: CO oxidation as a model, 10.1016/j.catcom.2010.05.001
  19. Delgado Marco, Santini Catherine C., Delbecq Françoise, Baudouin Anne, De Mallmann Aimery, Prestipino Carmello, Norsic S., Sautet Philippe, Basset Jean-Marie, Characterization of Surface Hydride Hafnium Complexes on Alumina by a Combination of Experiments and DFT Calculations, 10.1021/jp200111x
  20. Kerber Rachel Nathaniel, Kermagoret Anthony, Callens Emmanuel, Florian Pierre, Massiot Dominique, Lesage Anne, Copéret Christophe, Delbecq Françoise, Rozanska Xavier, Sautet Philippe, Nature and Structure of Aluminum Surface Sites Grafted on Silica from a Combination of High-Field Aluminum-27 Solid-State NMR Spectroscopy and First-Principles Calculations, 10.1021/ja3008566
  21. Chizallet Céline, Costentin Guylène, Che Michel, Delbecq Françoise, Sautet Philippe, Infrared Characterization of Hydroxyl Groups on MgO:  A Periodic and Cluster Density Functional Theory Study, 10.1021/ja068720e
  22. Hoffmann Frank, Güngerich Martin, Klar Peter J., Fröba Michael, Vibrational Spectroscopy of Periodic Mesoporous Organosilicas (PMOs) and Their Precursors:  A Closer Look, 10.1021/jp0668596
  23. Stievano Lorenzo, Tielens Frederik, Lopes Irène, Folliet Nicolas, Gervais Christel, Costa Dominique, Lambert Jean-François, Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine, 10.1021/cg100525h
  24. Laurencin Danielle, Almora-Barrios Neyvis, de Leeuw Nora H., Gervais Christel, Bonhomme Christian, Mauri Francesco, Chrzanowski Wojciech, Knowles Jonathan C., Newport Robert J., Wong Alan, Gan Zhehong, Smith Mark E., Magnesium incorporation into hydroxyapatite, 10.1016/j.biomaterials.2010.11.017
  25. Martineau Charlotte, Fayon Franck, Suchomel Matthew R., Allix Mathieu, Massiot Dominique, Taulelle Francis, Structure Resolution of Ba5Al3F19and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable-Temperature Solid-State NMR, and Quantum Computations, 10.1021/ic102534d
  26. Charpentier Thibault, The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids, 10.1016/j.ssnmr.2011.04.006
  27. Bonhomme Christian, Gervais Christel, Babonneau Florence, Coelho Cristina, Pourpoint Frédérique, Azaïs Thierry, Ashbrook Sharon E., Griffin John M., Yates Jonathan R., Mauri Francesco, Pickard Chris J., First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View, 10.1021/cr300108a
  28. Pickard Chris J., Mauri Francesco, All-electron magnetic response with pseudopotentials: NMR chemical shifts, 10.1103/physrevb.63.245101
  29. Harris, NMR Crystallography (2009)
  30. Cyrański Michał K., Jezierska Aneta, Klimentowska Paulina, Panek Jarosław J., Sporzyński Andrzej, Impact of intermolecular hydrogen bond on structural properties of phenylboronic acid: quantum chemical and X-ray study, 10.1002/poc.1389
  31. Kurt Mustafa, Raci Sertbakan T., Özduran Mustafa, Karabacak Mehmet, Infrared and Raman spectrum, molecular structure and theoretical calculation of 3,4-dichlorophenylboronic acid, 10.1016/j.molstruc.2008.12.048
  32. Alver Özgür, DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid, 10.1016/j.crci.2010.11.005
  33. Alver Özgür, Parlak Cemal, DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenylboronic acid, 10.1016/j.vibspec.2010.05.001
  34. Oh Se-Woung, Weiss Joseph W. E., Kerneghan Phillip A., Korobkov Ilia, Maly Kenneth E., Bryce David L., Solid-state 11B and 13C NMR, IR, and X-ray crystallographic characterization of selected arylboronic acids and their catechol cyclic esters : 11B and 13C NMR of solid arylboronic acids and their esters, 10.1002/mrc.3815
  35. Weiss Joseph W. E., Bryce David L., A Solid-State11B NMR and Computational Study of Boron Electric Field Gradient and Chemical Shift Tensors in Boronic Acids and Boronic Esters, 10.1021/jp101416k
  36. Bonhomme Christian, Gervais Christel, Folliet Nicolas, Pourpoint Frédérique, Coelho Diogo Cristina, Lao Jonathan, Jallot Edouard, Lacroix Joséphine, Nedelec Jean-Marie, Iuga Dinu, Hanna John V., Smith Mark E., Xiang Ye, Du Jincheng, Laurencin Danielle, 87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses, 10.1021/ja303505g
  37. Lima Cicero B.A., Airoldi Claudio, Layered crystalline calcium phenylphosphonate—synthesis, characterization and n-alkylmonoamine intercalation, 10.1016/s1293-2558(02)00009-2
  38. Frydman Lucio, Harwood John S., Isotropic Spectra of Half-Integer Quadrupolar Spins from Bidimensional Magic-Angle Spinning NMR, 10.1021/ja00124a023
  39. Medek Ales, Harwood John S., Frydman Lucio, Multiple-Quantum Magic-Angle Spinning NMR: A New Method for the Study of Quadrupolar Nuclei in Solids, 10.1021/ja00156a015
  40. Amoureux J.-P., Fernandez C., Triple, quintuple and higher order multiple quantum MAS NMR of quadrupolar nuclei, 10.1016/s0926-2040(97)00027-1
  41. Gullion, J. Magn. Reson., 81, 196 (1989)
  42. Bryce David L., Calcium binding environments probed by 43Ca NMR spectroscopy, 10.1039/c0dt00416b
  43. Gervais Christel, Laurencin Danielle, Wong Alan, Pourpoint Frédérique, Labram John, Woodward Bleddyn, Howes Andrew P., Pike Kevin J., Dupree Ray, Mauri Francesco, Bonhomme Christian, Smith Mark E., New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: A combined computational–experimental 43Ca NMR approach, 10.1016/j.cplett.2008.09.004
  44. Prog. Nucl. Magn. Reson. Spectrosc. 2012
  45. Laurencin Danielle, Gervais Christel, Wong Alan, Coelho Cristina, Mauri Francesco, Massiot Dominique, Smith Mark E., Bonhomme Christian, Implementation of High Resolution43Ca Solid State NMR Spectroscopy: Toward the Elucidation of Calcium Sites in Biological Materials, 10.1021/ja904553q
  46. Iuga Dinu, Schäfer Hartmut, Verhagen Rieko, Kentgens Arno P.M, Population and Coherence Transfer Induced by Double Frequency Sweeps in Half-Integer Quadrupolar Spin Systems, 10.1006/jmre.2000.2192
  47. Leskes Michal, Madhu P.K., Vega Shimon, A broad-banded z-rotation windowed phase-modulated Lee–Goldburg pulse sequence for 1H spectroscopy in solid-state NMR, 10.1016/j.cplett.2007.09.041
  48. Sakellariou Dimitris, Lesage Anne, Hodgkinson Paul, Emsley Lyndon, Homonuclear dipolar decoupling in solid-state NMR using continuous phase modulation, 10.1016/s0009-2614(00)00127-5
  49. Lesage Anne, Sakellariou Dimitris, Hediger Sabine, Eléna Bénédicte, Charmont Patrick, Steuernagel Stefan, Emsley Lyndon, Experimental aspects of proton NMR spectroscopy in solids using phase-modulated homonuclear dipolar decoupling, 10.1016/s1090-7807(03)00104-6
  50. 10 7
  51. Civalleri Bartolomeo, Zicovich-Wilson Claudio M., Valenzano Loredana, Ugliengo Piero, B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals, 10.1039/b715018k
  52. Steiner Thomas, Die Wasserstoffbrücke im Festkörper, 10.1002/1521-3757(20020104)114:1<50::aid-ange50>3.0.co;2-h
  53. 13 1
  54. Davies Erika, Duer Melinda J., Ashbrook Sharon E., Griffin John M., Applications of NMR Crystallography to Problems in Biomineralization: Refinement of the Crystal Structure and31P Solid-State NMR Spectral Assignment of Octacalcium Phosphate, 10.1021/ja3017544
  55. Webber Amy L., Elena Bénédicte, Griffin John M., Yates Jonathan R., Pham Tran N., Mauri Francesco, Pickard Chris J., Gil Ana M., Stein Robin, Lesage Anne, Emsley Lyndon, Brown Steven P., Complete 1H resonance assignment of β-maltose from 1H–1H DQ-SQ CRAMPS and 1H (DQ-DUMBO)–13C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations, 10.1039/c001290d
  56. King Matthew D., Korter Timothy M., Modified Corrections for London Forces in Solid-State Density Functional Theory Calculations of Structure and Lattice Dynamics of Molecular Crystals, 10.1021/jp303746a
  57. Emmler Th., Gieschler S., Limbach H.H., Buntkowsky G., A simple method for the characterization of OHO-hydrogen bonds by 1H-solid state NMR spectroscopy, 10.1016/j.molstruc.2004.01.045
  58. Pourpoint F., Gervais C., Bonhomme-Coury L., Azaïs T., Coelho C., Mauri F., Alonso B., Babonneau F., Bonhomme C., Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations, 10.1007/s00723-007-0040-1
  59. Hammersley A. P., Svensson S. O., Hanfland M., Fitch A. N., Hausermann D., Two-dimensional detector software: From real detector to idealised image or two-theta scan, 10.1080/08957959608201408
  60. Vogel, Adv. X-Ray Anal., 45, 31 (2002)
  61. Boultif Ali, Louër Daniel, Powder pattern indexing with the dichotomy method, 10.1107/s0021889804014876
  62. PROGRAM FullProf.2k - version 3.20 2005 http://www.ill.eu/sites/fullprof/
  63. Černý Radovan, Favre-Nicolin Vincent, Direct space methods of structure determination from powder diffraction: principles, guidelines and perspectives, 10.1524/zkri.2007.222.3-4.105
  64. Favre-Nicolin Vincent, Černý Radovan, FOX, `free objects for crystallography': a modular approach toab initiostructure determination from powder diffraction, 10.1107/s0021889802015236
  65. Brus Jiri, Heating of samples induced by fast magic-angle spinning, 10.1016/s0926-2040(00)00061-8
  66. CRYSTAL09 Users Manual 2009 http://www.crystal.unito.it.
  67. Lee Chengteh, Yang Weitao, Parr Robert G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, 10.1103/physrevb.37.785
  68. Becke Axel D., Density‐functional thermochemistry. III. The role of exact exchange, 10.1063/1.464913
  69. Schäfer Ansgar, Horn Hans, Ahlrichs Reinhart, Fully optimized contracted Gaussian basis sets for atoms Li to Kr, 10.1063/1.463096
  70. Pascale Fabien, Tosoni Sergio, Zicovich-Wilson Claudio, Ugliengo Piero, Orlando Roberto, Dovesi Roberto, Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity, 10.1016/j.cplett.2004.08.047
  71. Giannozzi Paolo, Baroni Stefano, Bonini Nicola, Calandra Matteo, Car Roberto, Cavazzoni Carlo, Ceresoli Davide, Chiarotti Guido L, Cococcioni Matteo, Dabo Ismaila, Dal Corso Andrea, de Gironcoli Stefano, Fabris Stefano, Fratesi Guido, Gebauer Ralph, Gerstmann Uwe, Gougoussis Christos, Kokalj Anton, Lazzeri Michele, Martin-Samos Layla, Marzari Nicola, Mauri Francesco, Mazzarello Riccardo, Paolini Stefano, Pasquarello Alfredo, Paulatto Lorenzo, Sbraccia Carlo, Scandolo Sandro, Sclauzero Gabriele, Seitsonen Ari P, Smogunov Alexander, Umari Paolo, Wentzcovitch Renata M, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, 10.1088/0953-8984/21/39/395502
  72. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)], 10.1103/physrevlett.78.1396
  73. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  74. Kleinman Leonard, Bylander D. M., Efficacious Form for Model Pseudopotentials, 10.1103/physrevlett.48.1425
  75. Gervais Christel, Profeta Mickaël, Lafond Vincent, Bonhomme Christian, Azaïs Thierry, Mutin Hubert, Pickard Chris J., Mauri Francesco, Babonneau Florence, Combinedab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid, 10.1002/mrc.1360
  76. MacKenzie, Multinuclear Solid State NMR of Inorganic Materials (2002)
  77. Gervais Christel, Dupree Ray, Pike Kevin J., Bonhomme Christian, Profeta Mickaël, Pickard Chris J., Mauri Francesco, Combined First-Principles Computational and Experimental Multinuclear Solid-State NMR Investigation of Amino Acids, 10.1021/jp0513925