Free radical calculations

This page documents our interest in seeing how well hyperfine coupling constants (HFCCs) can be calculated using basic computational approaches. These calculated values can then be compared to experimentally determined HFCCs.

Phenoxyl Radical

Phenoxyl Radical

WebMO/Gaussian 03

Using MebMO/Gaussian03 on the iMAC Pro

B3LYP/6-31G(d)

1. N B3LYP/6-31G(d) OPT density=current Geom=Connectivity

                        Isotropic Fermi Contact Couplings
       Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
    1  C(13)              0.04342      48.81449      17.41822      16.28276
    2  C(13)             -0.02518     -28.30218     -10.09892      -9.44059
    3  C(13)              0.03163      35.55848      12.68815      11.86103
    4  C(13)             -0.02868     -32.23692     -11.50293     -10.75308
    5  C(13)              0.03163      35.56113      12.68909      11.86191
    6  C(13)             -0.02518     -28.30306     -10.09924      -9.44088
    7  H(1)               0.00194       8.66420       3.09160       2.89006
    8  H(1)              -0.00483     -21.59327      -7.70501      -7.20274
    9  O(17)              0.05462     -33.11341     -11.81569     -11.04545
   10  H(1)              -0.00483     -21.59202      -7.70457      -7.20232
   11  H(1)               0.00194       8.66387       3.09149       2.88996
   12  H(1)              -0.00606     -27.07724      -9.66183      -9.03200