Relativistic Effect on 1 J(M,C) in Me4 M, Me3 M- , Ph4 M, and Ph3 M- (M=Pb, Sn, Ge, Si, and/or C): Role of s-Type Lone Pair Orbitals in the Distinct Effect for the Anionic Species.

@article{Hayashi2017RelativisticEO,
  title={Relativistic Effect on 1 J(M,C) in Me4 M, Me3 M- , Ph4 M, and Ph3 M- (M=Pb, Sn, Ge, Si, and/or C): Role of s-Type Lone Pair Orbitals in the Distinct Effect for the Anionic Species.},
  author={Satoko Hayashi and Taro Nishide and Waro Nakanishi and Masaichi Saito},
  journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
  year={2017},
  volume={18 18},
  pages={
          2466-2474
        }
}
Indirect one-bond nuclear spin-spin couplings between M and C [1 J(M,C)] in Me4 M, Me3 M- , Ph4 M, and Ph3 M- (M=Pb, Sn, Ge, Si, C) are analyzed with consideration of the relativistic effect and by employing Slater-type basis sets. The evaluated total values 1 JTL (M,C) reproduced the observed values with some systematic calculation errors. Fermi contact terms 1 JFC (M,C) contribute predominantly to 1 JTL (M,C) (≈99 %). A distinct relativistic effect on 1 J(Pb,C) is predicted for Me3 Pb- and… CONTINUE READING
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