Relativistic Effect on 77Se NMR Chemical Shifts: Explicit Evaluation of Scalar and Spin-orbit Terms in the Framework of ZORA

DOI

Bibliographic Information

Other Title
  • 77Se NMR化学シフトにおける相対論効果：ZORAレベルにおけるスカラーおよびスピン－軌道相互作用項の評価

Description

The relativistic effect on absolute magnetic shielding tensors (sigma(Se)) are explicitly evaluated for various selenium species (40 species) with the DFT(BLYP)-GIAO method. Calculations are performed under relativistic and nonrelativistic conditions with the Slater-type basis sets in ADF 2010 in the framework of ZORA. Quadruple zeta all electron with four polarization functions (QZ4Pae) are applied to evaluate sigma(Se). Ranges of the effect on diamagnetic (sigmad(Se)), paramagnetic shielding tensors (sigmap(Se)), and sigmad+p(Se) (= sigmad(Se) + sigmap(Se)) are -24 to -20 ppm, -115 to -3 ppm, and -136 to -26 ppm, respectively. The spin-orbit terms (sigma-so(Se)) are evaluated to be 92 to 225 ppm with QZ4Pae, which clarifies the effect on total shielding tensors (sigma-t(Se) = sigma-(d+p)(Se) + sigmaso(Se)) to be -8 to 152 ppm, at the spin-orbit ZORA level. The calculated sigmat(Se) values reproduced well the observed values. Details will be discussed in the presentation.

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Details 詳細情報について

  • CRID
    1390282680533383168
  • NII Article ID
    130004646067
  • DOI
    10.11494/kisoyuki.2011.0.89.0
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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