Characterisation of Germanium Monohalides by Solid-State NMR Spectroscopy and First Principles Quantum Chemical Calculations

被引:4
|
作者
Hanson, Margaret A. [1 ]
Schnepf, Andreas [2 ]
Terskikh, Victor V. [3 ]
Huang, Yining [1 ]
Baines, Kim M. [1 ]
机构
[1] Univ Western Ontario, Dept Chem, London, ON N6A 5B7, Canada
[2] Univ Tubingen, Inst Anorgan Chem, D-72076 Tubingen, Germany
[3] Natl Ultrahigh Field NMR Facil Solids, Ottawa, ON K1A 0R6, Canada
基金
加拿大自然科学与工程研究理事会; 加拿大创新基金会;
关键词
METALLOID CLUSTER COMPOUNDS; OXIDE MATERIALS; QUADRUPOLAR; CHLORINE; CHEMISTRY; BROMIDE; GLASSES;
D O I
10.1071/CH13122
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Germanium(I) monohalides are useful starting materials to synthesise small, well defined germanium nanoclusters. However, due to the amorphous nature of solid GeBr and GeCl, details of their solid-state structures remain largely unknown. We investigate the arrangement within these novel binary materials using Cl-35, Br-79, and Ge-73 solid-state NMR spectroscopy at 21.1 T and first principles quantum chemical calculations in order to suggest a possible model for the structure.
引用
收藏
页码:1202 / 1210
页数:9
相关论文
共 50 条
  • [1] Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography
    Ashbrook, Sharon E.
    McKay, David
    CHEMICAL COMMUNICATIONS, 2016, 52 (45) : 7186 - 7204
  • [2] Solid-State NMR Spectroscopy and First-Principles Calculations: a Powerful Combination of Tools for the Investigation of Polymorphism of Indomethacin
    Ukmar, Tina
    Kaucic, Venceslav
    Mali, Gregor
    ACTA CHIMICA SLOVENICA, 2011, 58 (03) : 425 - 433
  • [3] Characterisation of industrial adhesives with (solid-state) NMR spectroscopy
    Bhullar, Kash
    Thevarajah, Joel
    Rebmann, Aaron
    Cheevers, Scott
    Wuhrer, Richard
    Castignolles, Patrice
    Gaborieau, Marianne
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
  • [4] Calcium phosphates and hydroxyapatite: Solid-state NMR experiments and first-principles calculations
    Pourpoint, F.
    Gervais, C.
    Bonhomme-Coury, L.
    Azais, T.
    Coelho, C.
    Mauri, F.
    Alonso, B.
    Babonneau, F.
    Bonhomme, C.
    APPLIED MAGNETIC RESONANCE, 2007, 32 (04) : 435 - 457
  • [5] Calcium Phosphates and Hydroxyapatite: Solid-State NMR Experiments and First-Principles Calculations
    F. Pourpoint
    C. Gervais
    L. Bonhomme-Coury
    T. Azaïs
    C. Coelho
    F. Mauri
    B. Alonso
    F. Babonneau
    C. Bonhomme
    Applied Magnetic Resonance, 2007, 32 : 435 - 457
  • [6] Reconnaissance of diverse structural and electronic environments in germanium halides by solid-state 73Ge NMR and quantum chemical calculations
    Greer, Brandon J.
    Michaelis, Vladimir K.
    Terskikh, Victor V.
    Kroeker, Scott
    CANADIAN JOURNAL OF CHEMISTRY, 2011, 89 (09) : 1118 - 1129
  • [7] Calcium phosphates: First-principles calculations vs. solid-state NMR experiments
    Pourpoint, Frederique
    Gervais, Christel
    Bonhomme-Coury, Laure
    Mauri, Francesco
    Alonso, Bruno
    Bonhomme, Christian
    COMPTES RENDUS CHIMIE, 2008, 11 (4-5) : 398 - 406
  • [8] Characterizing Slight Structural Disorder in Solids by Combined Solid-State NMR and First Principles Calculations
    Cadars, Sylvian
    Lesage, Anne
    Pickard, Chris J.
    Sautet, Philippe
    Emsley, Lyndon
    JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (05): : 902 - 911
  • [9] 13C Chemical Shift in Natural Gas Hydrates from First-Principles Solid-State NMR Calculations
    Liu, Yuan
    Ojamae, Lars
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (02): : 1130 - 1136
  • [10] Hydrogen bonding and chemical shift assignments in carbazole functionalized isocyanides from solid-state NMR and first-principles calculations
    Gowda, Chandrakala M.
    Vasconcelos, Filipe
    Schwartz, Erik
    van Eck, Ernst R. H.
    Marsman, Martijn
    Cornelissen, Jeroen J. L. M.
    Rowan, Alan E.
    de Wijs, Gilles A.
    Kentgens, Arno P. M.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (28) : 13082 - 13095