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To reiterate, we use the (x,y,z) coordinate system to identify the principal directions of the g matrix and (x′,y′, z′) to identify those of the A matrix. The molecular coordinate system is defined by the X,Y,Z axes (Figure 1).
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To reiterate, we use the (x,y,z) coordinate system to identify the principal directions of the g matrix and (x′,y′, z′) to identify those of the A matrix. The molecular coordinate system is defined by the X,Y,Z axes (Figure 1).
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In making such comparisons, it must be borne in mind that there may be differences between the solid state and solution molecular structures.
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Note that this does not imply that SOC to LMCT donor orbitals provide g shifts arising purely from angular orbital momentum in the molecular X direction, because β is large and therefore x̂ is expected to deviate substantially from X̂. The orientation of the g and A matrices relative to the molecular axes and a discussion of the assignment of principal components will be discussed in detail ref 47.
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