Abstract
The isotropic and anisotropic proton hyperfine tensors in malonic and glutaconic acid radicals have been calculated from first principles, using the spin-polarized discrete variational Xα method (DVM). The calculated values are found to be in good agreement (≲20%) with the results of ESR and ENDOR experiments. The sensitivity of the hyperfine constants to molecular conformation has been examined by calculations at several different geometries.
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