Noble Gases as Magnetic Probes in Fullerene Chemistry

被引：10
作者：
Kupka, Teobald [1 ]
机构：
[1] Univ Opole, Opole, Poland
来源：
EMAGRES | 2016年 / 5卷 / 01期
关键词：
fullerene; noble gas; magnetic probe; NMR; GIAO; nuclear shielding; chemical shift; ab initio; DFT; molecular modeling;
D O I：
10.1002/9780470034590.emrstm1498
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
Since the early 1990s of the previous century, the use of magnetic active noble gas atom to indirectly probe the size and symmetry of fullerene cage has been reviewed. Molecular modeling of nuclear shielding (and chemical shift) using gauge-including atomic orbital (GIAO) approach at several levels of theory, including Hartree-Fock (HF), density functional theory (DFT), and coupled cluster (CC), is discussed. The advantage of using GIAO calculation to predict and closely reproduce experimental He-3 and Xe-129 NMR spectra is shown.
引用
收藏
页码：959 / 965
页数：7
相关论文
共 138 条
  • [1] Aime S, 2001, CHEMISTRY OF CONTRAST AGENTS IN MEDICAL MAGNETIC RESONANCE IMAGING, P193
  • [2] Development of hyperpolarized noble gas MRI
    Albert, MS
    Balamore, D
    [J]. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 1998, 402 (2-3) : 441 - 453
  • [3] Arikawa M, 2006, NANOTECHNOL PERCEPTI, V2, P121
  • [4] 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
  • [5] Relativistic Computations of NMR Parameters from First Principles: Theory and Applications
    Autschbach, J.
    Zheng, S.
    [J]. ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 67, 2009, 67 : 1 - 95
  • [6] Lanthanide Paramagnetic Probes for NMR Spectroscopic Studies of Fast Molecular Conformational Dynamics and Temperature Control. Effective Six-Site Proton Exchange in 18-Crown-6 by Exchange Spectroscopy
    Babailov, Sergey P.
    [J]. INORGANIC CHEMISTRY, 2012, 51 (03) : 1427 - 1433
  • [7] Bartik K, 2005, ACTUAL CHIMIQUE, P16
  • [8] Bartlett N, 1963, NOBLE GAS COMPOUNDS, P23
  • [9] NMR studies of lysozyme surface accessibility by using different paramagnetic relaxation probes
    Bernini, Andrea
    Spiga, Ottavia
    Venditti, Vincenzo
    Prischi, Filippo
    Bracci, Luisa
    Tong, Angela Pui-Ling
    Wong, Wing-Tak
    Niccolai, Neri
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (29) : 9290 - 9291
  • [10] He-3 NMR spectra of highly reduced C-60
    Billups, WE
    Gonzalez, A
    Gesenberg, C
    Luo, WM
    Marriott, T
    Alemany, LB
    Saunders, M
    JimenezVazquez, HA
    Khong, A
    [J]. TETRAHEDRON LETTERS, 1997, 38 (02) : 175 - 178
12345678910