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Bulletin of the Korean Chemical Society (BKCS)

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

 
Title
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
Author
Sangwoon Ahn, Se Woong Oh, Euisuh Park
Keywords
Abstract
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.
Page
64 - 67
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