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Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method: tin tetrahalides

✍ Scribed by H. Kaneko; M. Hada; T. Nakajima; H. Nakatsuji

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 395 KB
Volume: 261
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00906-2

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✦ Synopsis

The ll9Sn NMR chemical shifts of SnX 4 (X = H, CI, Br and I) and SnBr4_~I n (n = 1, 2, 3) are calculated by the ab initio UHF method including the spin-orbit (SO) interaction combined with the finite perturbation method. The calculated Sn chemical shifts are in good agreement with experiment when the SO interaction is included. As the halogen iigand becomes heavier, the SO effect increases and the chemical shift moves to a higher field. The normal halogen dependence by the substitution from C1 to I in tin tetrahalides is reproduced only when the SO interaction is included. The origin of the SO effect is ascribed to the Fermi contact term.

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