Relativistic Effect on 1J(M,C) in Me4M, Me3M−, Ph4M, and Ph3M− (M=Pb, Sn, Ge, Si, and/or C): Role of s‐Type Lone Pair Orbitals in the Distinct Effect for the Anionic Species

Indirect one‐bond nuclear spin–spin couplings between M and C [1J(M,C)] in Me4M, Me3M−, Ph4M, and Ph3M− (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 1JTL(M,C) reproduced the observed values with s...

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Veröffentlicht in:	Chemphyschem 2017-09, Vol.18 (18), p.2466-2474
Hauptverfasser:	Hayashi, Satoko, Nishide, Taro, Nakanishi, Waro, Saito, Masaichi
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations Character recognition coupling constants Couplings Germanium group 14 elements Lead NMR spectroscopy Nuclear spin Orbitals Relativism relativistic effects Silicon
Online-Zugang:	Volltext
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