question about HYSCORE simulation

[IgorDAS]

Hi,

I would like to know if there is some way of performing a HYSCORE simulation of a Cu(II) ion interaction with a proton from a water molecule assuming a OH group instead of a 1H nucleus apart from adding a 16O into the spin system (which does nothing since the nucleus have zero magnetic moment). In addition, there will be a difference in the simulated feature?

Thanks

[Stefan Stoll]

All non-magnetic nuclei (16O, 12C, etc) can be neglected for EPR simulations. As long as you give the hyperfine coupling of the 1H, it is irrelevant - for the EPR spectrum - whether the proton is part of an OH group or any other group.

Of course, the particular values of the hyperfine coupling will contain structural information such as distance to the Cu(II) and degree of spin delocalization from the Cu(II).