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Relativistic effects on nuclear magnetic shieldings of CHnX4−n and CHXYZ (X, Y, Z = H, F, Cl, Br, I)

✍ Scribed by Melo, Juan I.; Maldonado, Alejandro F.; Aucar, Gustavo A.


Book ID
120288702
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
784 KB
Volume
137
Category
Article
ISSN
0021-9606

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The 27A1 NMR chemical shifts of the compounds AIX~ (X = H, F, C1, Br and I) are studied theoretically by the ab initio UI-lF/finite perturbation (FP) method including a previously proposed spin-orbit (SO) interaction. When the SO interaction is included, the calculated chemical shifts agree well wit