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

✍ Scribed by Masahiko Hada; Jian Wan; Ryoichi Fukuda; Hiroshi Nakatsuji

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
123 KB
Volume
22
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Calculations for ^125^Te 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(CH~3~)~2~, TeH~2~, TeF~6~, Te(CH~3~)~4~, and Te(CH~3~)~2~Cl~2~, the relativistic effects amounted to as much as 1300 ppm and were very important for qualitatively reproducing the absolute value of the ^125^Te shielding constants obtained experimentally. On the other hand, for the ^125^Te chemical shifts the relativistic effects were less important, because they cancelled each other between the sample and reference compounds. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1502–1508, 2001

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