Theoretical Values of Isotropic and Anisotropic Hyperfine Coupling Constants

2 Theoretical Values of Isotropic and Anisotropic Hyperfine Coupling Constants The theoretical values for the various magnetic nuclei in the azine radials are given in Table 10.3. The correlation of experimental and theoretical values is plotted in Eig. 10.4. The numbering of the protons is given as follows  

As exhibited by Fig. 10.4, the correlation between theoretical and experimental values of the isotropic hyperfine coupling constants is generally very good. However, the 

TABLE 10.3 Experimental and Theoretical Values of Isotropic Hyperfine Coupling Constants  

FIGURE 10.4 Experimental versus theoretical hyperfine couphngs in phenoxazine, pheno-thiazine, and phenoselenazine. The three points deviating significantly from the bisector line belong to the nuclei. This deviation is likely caused by the lack of vibrational averaging in the calculation. 

TABLE 10.4 Theoretical Values of the Eigenvalues of the Anisotropic Part of the Nitrogen Hyperfine Interaction Tensors  

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