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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 4, Number 2
February 20, 1983 

NMR Chemical Shift for 4dn System (Ⅱ). Calculation of the Pseudo Contact Shift for a 4d1 System in a Strong Crystal Field Environment of Octahedral Symmetry
Sangwoon Ahn, Se Woong Oh, Euisuh Park
NMR shift arising from the electron orbital angular momentum and the electron spin dipolar-nuclear spin angular momentum interactions has been investigated for a 4d1 system in a strong crystal field of octahedral symmetry. To examine the NMR shif for a 4d1 system in a strong crystal field of octahedral symmetry, we derive a general expression for ΔB/B using a nonmultipole expansion technique. From this expression all the multipolar terms are determined. For the 4d1 system in a strong crystal field of octahedral symmetry the exact solution for NMR shift, ΔB, is compared with the multipolar results. ΔB/B for the 4d1 system is also compared with that for the 3d1 system. It is found that the 1/R7 term contributes dominantly to the NMR shift. However, there is good agreement between the nonmultipole and multipolar results for R-values larger than 0.2 nm for the 4d1 system but for R-values larger than 0.4 nm for the 3d1 system.
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