Analyzing and interpreting NMR spin-spin coupling constants using molecular orbital calculations

被引:67
|
作者
Autschbach, Jochen [1 ]
Le Guennic, Boris [1 ]
机构
[1] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA
关键词
D O I
10.1021/ed084p156
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
[No abstract available]
引用
收藏
页码:156 / 171
页数:16
相关论文
共 50 条
  • [21] Recent advances in theoretical calculations of indirect spin-spin coupling constants
    Krivdin, Leonid B.
    Contreras, Ruben H.
    ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 61, 2007, 61 : 133 - 245
  • [22] Theoretical calculations of carbon-hydrogen spin-spin coupling constants
    Krivdin, Leonid B.
    PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 2018, 108 : 17 - 73
  • [23] On the calculations of the nuclear spin-spin coupling constants in small water clusters
    Cybulski, Hubert
    Pecul, Magdalena
    Sadlej, Joanna
    CHEMICAL PHYSICS, 2006, 326 (2-3) : 431 - 444
  • [24] A NOTE ON THE CALCULATIONS OF SPIN-SPIN COUPLING-CONSTANTS INVOLVING CARBON
    KHIN, T
    WEBB, GA
    ORGANIC MAGNETIC RESONANCE, 1980, 13 (02): : 148 - 150
  • [25] Nonempirical calculations of NMR indirect spin-spin coupling constants Part 14:: Azomethines of the α,β-unsaturated aldehydes
    Krivdin, LB
    Larina, LI
    Chernyshev, KA
    Rulev, AY
    MAGNETIC RESONANCE IN CHEMISTRY, 2006, 44 (02) : 178 - 187
  • [26] NMR Spin-Spin Coupling Constants in Polymethine Dyes as Polarity Indicators
    Murugan, N. Arul
    Aidas, Kestutis
    Kongsted, Jacob
    Rinkevicius, Zilvinas
    Agren, Hans
    CHEMISTRY-A EUROPEAN JOURNAL, 2012, 18 (37) : 11677 - 11684
  • [27] Indirect NMR spin-spin coupling constants in diatomic alkali halides
    Jaszunski, Michal
    Antusek, Andrej
    Demissie, Taye B.
    Komorovsky, Stanislav
    Repisky, Michal
    Ruud, Kenneth
    JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (24):
  • [28] Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants
    Autschbach, Jochen
    JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (12):
  • [29] SPIN-SPIN COUPLING CONSTANTS IN FLUOROBENZENES
    BREY, WS
    SCHUSTER, II
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1969, (APR): : P103 - &
  • [30] Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin-spin coupling constants
    Auer, Alexander A.
    Gauss, Juergen
    CHEMICAL PHYSICS, 2009, 356 (1-3) : 7 - 13