Visualization of nuclear spin-spin coupling pathways by real-space functions

被引：68
作者：
Malkina, OL [1 ]
Malkin, VG [1 ]
机构：
[1] Slovak Acad Sci, Inst Inorgan Chem, SKO-84536 Bratislava, Slovakia
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2003年 / 42卷 / 36期
关键词：
ab initio calculations; density functional calculations; NMR spectroscopy; spin-spin coupling;
D O I：
10.1002/anie.200351713
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Spin, a yarn: A new approach for the visualization of indirect nuclear spin-spin coupling is presented, which allows for a clear judgement on the importance of the different possible coupling pathways that exist. For example, it is possible to examine coupling through space or through hydrogen-bond interactions (the picture describes the 3JP.P coupling energy density in the C2H2(PH2)2 molecule).
引用
收藏
页码：4335 / 4338
页数：4
相关论文
共 31 条
  • [1] A theoretical investigation of the remarkable nuclear spin-spin coupling pattern [(NC)5Pt-Tl(CN)]-
    Autschbach, J
    Ziegler, T
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (22) : 5320 - 5324
  • [2] Bagno A, 2001, ANGEW CHEM INT EDIT, V40, P2532, DOI 10.1002/1521-3773(20010702)40:13<2532::AID-ANIE2532>3.0.CO
  • [3] 2-E
  • [4] BAGNO A, 2001, ANGEW CHEM, V113, P2600
  • [5] Nuclear scalar spin-spin couplings and geometries of hydrogen bonds
    Benedict, H
    Shenderovich, IG
    Malkina, OL
    Malkin, VG
    Denisov, GS
    Golubev, NS
    Limbach, HH
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (09) : 1979 - 1988
  • [6] BEVERIDGE DL, 1977, SEMIEMPIRICAL METH B, P163
  • [7] Advances in theoretical and physical aspects of spin-spin coupling constants
    Contreras, RH
    Peralta, JE
    Giribet, CG
    De Azúa, MC
    Facelli, JC
    [J]. ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 41, 2000, 41 : 55 - 184
  • [8] Angular dependence of spin-spin coupling constants
    Contreras, RH
    Peralta, JE
    [J]. PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 2000, 37 (04) : 321 - 425
  • [9] NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY - LONG-RANGE SPIN-SPIN COUPLINGS IN SATURATED MOLECULES
    DAVIS, DR
    LUTZ, RP
    ROBERTS, JD
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1961, 83 (01) : 246 - &
  • [10] Direct observation of hydrogen bonds in nucleic acid base pairs by internucleotide 2JNN couplings
    Dingley, AJ
    Grzesiek, S
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (33) : 8293 - 8297
1234