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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 5, Number 3
March 20, 1984 

Calculation of NMR Shift in Paramagnetic System when the Threefold Axis is Chosen as the Quantization Axis (Ⅲ). The NMR Shift for 3d2 System in a Strong Crystal Field of Octahedral Symmetry
Sangwoon Ahn, Se Woong Oh, Kee Hag Lee
A general expression using the nonmultipole expansion method is derived for the NMR shift arising from 3d electron angular momentum and the 3d electron spin dipolar-nuclear spin angular momentum interactions for a 3d2 system in a strong crystal field environment of octahedral symmetry when the threefold axis is chosen as the quantization axis. The NMR shift is separated to the contribution of constant, 1/R5 and 1/R7 terms and compared with the multipolar terms. We find that 1/R5 term contributes dominantly to the NMR shift but the contribution of 1/R7 term may not be negligible. It is also found that the exact values of the NMR shift are in agreement with the multipolar results for distances larger than 0.35 nm.
93 - 97
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