Understanding the Extraordinary Deshielding of 129Xe in a Permetallated Cryptophane by Relativistic DFT

被引:18
作者
Bagno, Alessandro [2 ]
Saielli, Giacomo [1 ]
机构
[1] CNR, Inst Membrane Technol, Unit Padova, I-35131 Padua, Italy
[2] Univ Padua, Dept Chem Sci, I-35131 Padua, Italy
关键词
cryptophane; density functional calculations; NMR spectroscopy; ruthenium; xenon; XE-129; CHEMICAL-SHIFT; ELECTRONIC-STRUCTURE; XENON; COMPLEXES;
D O I
10.1002/chem.201103979
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Shift change: Relativistic ZORA DFT calculations highlight the various factors (solvent effect, spin-orbit coupling, number and type of metal centres) responsible of the extraordinarily large deshielding of xenon encapsulated in a metallated cryptophane (see figure). Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码:7341 / 7345
页数:5
相关论文
共 29 条
  • [1] Magnetic resonance imaging of dissolved hyperpolarized 129Xe using a membrane-based continuous flow system
    Amor, N.
    Zaenker, P. P.
    Bluemler, P.
    Meise, F. M.
    Schreiber, L. M.
    Scholz, A.
    Schmiedeskamp, J.
    Spiess, H. W.
    Muennemann, K.
    [J]. JOURNAL OF MAGNETIC RESONANCE, 2009, 201 (01) : 93 - 99
  • [2] The calculation of NMR parameters in transition metal complexes
    Autschbach, J
    [J]. PRINCIPLES AND APPLICATIONS OF DENSITY FUNCTIONAL THEORY IN INORGANIC CHEMISTRY I, 2004, 112 : 1 - 48
  • [3] Relativistic density-functional computations of the chemical shift of 129Xe in Xe@C60
    Autschbach, J
    Zurek, E
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (24) : 4967 - 4972
  • [4] DFT study of the NMR properties of xenon in covalent compounds and van der!Waals complexes-implications for the use of 129Xe as a molecular probe
    Bagno, A
    Saielli, G
    [J]. CHEMISTRY-A EUROPEAN JOURNAL, 2003, 9 (07) : 1486 - 1495
  • [5] Effective core potential DFT calculations of nuclear shielding as a tool for the prediction and assignment of the tungsten chemical shift in mono- and polynuclear complexes
    Bagno, A
    Bonchio, M
    [J]. CHEMICAL PHYSICS LETTERS, 2000, 317 (1-2) : 123 - 128
  • [6] The carbon-lithium electron pair bond in (CH3Li)(n) (n=1, 2, 4)
    Bickelhaupt, FM
    Hommes, NJRV
    Guerra, CF
    Baerends, EJ
    [J]. ORGANOMETALLICS, 1996, 15 (13) : 2923 - 2931
  • [7] Continuously Infusing Hyperpolarized 129Xe into Flowing Aqueous Solutions Using Hydrophobic Gas Exchange Membranes
    Cleveland, Zackary I.
    Moeller, Harald E.
    Hedlund, Laurence W.
    Driehuys, Bastiaan
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (37) : 12489 - 12499
  • [8] A Water-Soluble Xe@cryptophane-111 Complex Exhibits Very High Thermodynamic Stability and a Peculiar 129Xe NMR Chemical Shift
    Fairchild, Robert M.
    Joseph, Akil I.
    Holman, K. Travis
    Fogarty, Heather A.
    Brotin, Thierry
    Dutasta, Jean-Pierre
    Boutin, Celine
    Huber, Gaspard
    Berthault, Patrick
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (44) : 15505 - 15507
  • [9] A cryptophane core optimized for xenon encapsulation
    Fogarty, Heather A.
    Berthault, Patrick
    Brotin, Thierry
    Huber, Gaspard
    Desvaux, Herve
    Dutasta, Jean-Pierre
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (34) : 10332 - +
  • [10] Towards an order-N DFT method
    Guerra, CF
    Snijders, JG
    te Velde, G
    Baerends, EJ
    [J]. THEORETICAL CHEMISTRY ACCOUNTS, 1998, 99 (06) : 391 - 403