Theoretical 49Ti NMR chemical shifts

被引：0
作者：
Rainer Koch
Torsten Bruhn
机构：
[1] Carl von Ossietzky Universität Oldenburg,Institut für Reine und Angewandte Chemie
来源：
Journal of Molecular Modeling | 2006年 / 12卷
关键词：
NMR chemical shifts; Density functional calculations; Ti NMR;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
49Ti chemical shifts for a total of 20 titanium complexes are reported, and several levels of theory are evaluated in order to identify a reliable approach for the calculation of titanium NMR data. The popular B3LYP/6–31G(d)//B3LYP/6–31G(d) proves to give very good agreement with experimental data over a range from 1,400 to −1,300 ppm. The MP2/6–31G(d)//MP2/6–31G(d) level computes even smaller average deviations but fails for TiI4. This behavior together with its huge demand for computational resources requires careful handling of this theoretical level. In addition, NMR data for five titanium fulvene (or related) complexes are given.
引用
收藏
页码：723 / 729
页数：6
相关论文
共 50 条
  • [11] NMR Chemical Shifts of Metal Centres in Polyoxometalates: Relativistic DFT Predictions
    Vankova, Nina
    Heine, Thomas
    Kortz, Ulrich
    EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2009, (34) : 5102 - 5108
  • [12] Simulation of 59Co NMR chemical shifts in aqueous solution
    Bühl, M
    Grigoleit, S
    Kabrede, H
    Mauschick, FT
    CHEMISTRY-A EUROPEAN JOURNAL, 2006, 12 (02) : 477 - 488
  • [13] Thermal effects and vibrational corrections to transition metal NMR chemical shifts
    Grigoleit, S
    Bühl, M
    CHEMISTRY-A EUROPEAN JOURNAL, 2004, 10 (21) : 5541 - 5552
  • [14] Trends in NMR chemical shifts of d0 transition metal compounds
    Xue, Zi-Ling
    Cook, Tabitha M.
    Lamb, Adam C.
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2017, 852 : 74 - 93
  • [15] Density-functional computation of 93Nb NMR chemical shifts
    Buehl, Michael
    Wrackmeyer, Bernd
    MAGNETIC RESONANCE IN CHEMISTRY, 2010, 48 : S61 - S68
  • [16] Density functional calculations of NMR chemical shifts and ESR g-tensors
    Schreckenbach, G
    Ziegler, T
    THEORETICAL CHEMISTRY ACCOUNTS, 1998, 99 (02) : 71 - 82
  • [17] DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
    Kondrashova, Svetlana A.
    Polyancev, Fedor M.
    Latypov, Shamil K.
    MOLECULES, 2022, 27 (09):
  • [18] Density-functional computation of 53Cr NMR chemical shifts
    Buehl, Michael
    MAGNETIC RESONANCE IN CHEMISTRY, 2006, 44 (07) : 661 - 668
  • [19] Density functional calculations of NMR chemical shifts and ESR g-tensors
    Georg Schreckenbach
    Tom Ziegler
    Theoretical Chemistry Accounts, 1998, 99 : 71 - 82
  • [20] Density-functional computation of 99Tc NMR chemical shifts
    Buehl, Michael
    Golubnychiy, Volodymyr
    MAGNETIC RESONANCE IN CHEMISTRY, 2008, 46 (S36-S44) : S36 - S44
12345