simulation of a dinitroxide biradical in solution

[dominikk]

Dear Authors,

I saw several users asked that question already and realize that garlic doesn't support electron spin-spin coupling. However, you said that there are several other ways to simulate a biradical in solution. Is chilli fed with an isotropic g and A tensors the right thing to do? On the other hand chilli only supports one nucleus whereas a dinitroxide requires two nitrogens. What in your view is the best way to extract electron-electron dipolaral coupling from a di-nitroxide biradical spectrum in solution using ES?

Many thanks for you kind support,
Dominik

[Stefan Stoll]

Dominik, if you are in the isotropic limit (fast tumbling), then you could use pepper with isotropic spin Hamiltonian parameters to simulate the spectrum.