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Quasirelativistic study of Te-125 nuclear magnetic shielding constants and chemical shifts

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成果类型:
期刊论文
作者:
Hada, M;Wan, J;Fukuda, R;Nakatsuji, H*
通讯作者:
Nakatsuji, H
作者机构:
[Nakatsuji, H] Kyoto Univ, Grad Sch Engn, Dept Synthet Chem & Biol Chem, Sakyo Ku, Kyoto 6068501, Japan.
Cent China Normal Univ, Dept Chem, Wuhan 430079, Peoples R China.
通讯机构:
[Nakatsuji, H] K
Kyoto Univ, Grad Sch Engn, Dept Synthet Chem & Biol Chem, Sakyo Ku, Kyoto 6068501, Japan.
语种:
英文
关键词:
tellurium magnetic shielding constant;NMR chemical shift;relativistic effect;tellurium compound;spin-orbit
期刊:
Journal of Computational Chemistry
ISSN:
0192-8651
年:
2001
卷:
22
期:
13
页码:
1502-1508
机构署名:
本校为其他机构
院系归属:
化学学院
摘要:
Calculations for 125Te magnetic shielding constants and chemical shifts were carried out using a quasirelativistic Hamiltonian including the spin‐free relativistic, one‐ and two‐electron spin–orbit, and relativistic magnetic interaction terms. For the tellurium‐containing series Te(CH3)2, TeH2, TeF6, Te(CH3)4, and Te(CH3)2Cl2, the relativistic effects amounted to as much as 1300 ppm and were very important for qualitatively reproducing the absolute value of the 125Te shielding constants obtained experimentally. On the other hand, for the 1...

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