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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 2
February 20, 1986 

NMR Chemical Shift for a 4d1 system when the Threefold Axis is Chosen to be the Axis of Quantization
Sangwoon Ahn, Geun Young Yuk, Seung Woo Ro
The NMR chemical shift arising from 4d electron angular momentum and 4d electron spin dipolar-nuclear spin angular momentum interaction for a 4d1 system in a strong crystal field of octahedral symmetry, when the threefold axis is chosen as the quantization axis, has been investigated. A general expression using a nonmultipole expansion method is derived for the NMR chemical shift. From this expression all the multipolar terms are determined. We find that the nonmultipolar results for the NMR chemical shift ΔB, is exactly in agreement with the multipolar results when R≥0.20 nm. It is also found that the 1/R7 term contributes to the NMR chemical shift almost the same as the 1/R5 in magnitude. The temperature dependence analysis of ΔB/B(ppm) at various values of R shows that the 1/T2 term has the dominant contribution to the NMR chemical shift but the contributions of other two terms are certainly significant for a 4d1 system in a strong crystal field of octahedral symmetry when the threefold axis is chosen to be the axis of quantization.
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