Floquet theory is introduced to treat nuclear and electron spin dynamics driven by a periodic Hamiltonian.
Balancing dipolar and exchange coupling in biradicals to maximize cross effect dynamic nuclear polarization
Quantum mechanical simulations to determine the hidden relationship between spin-spin coupling and DNP amplification performance.
We found that both radicals show a temperature dependent distribution of J couplings, and the source of this distribution to be conformational dynamics. To qualify this conformational dependence of J coupling in both molecules we carry out Broken Symmetry DFT calculations which show that the biradical rotamer distribution can account for a large distribution of J couplings, with the magnitude of J coupling directly depending on the relative orientation of the electron spin pair.
The -prismane structure becomes increasingly more stable, relative to the two isolated benzene with an increase in the number of carbon atoms substituted by silicon.
How does a paramagnetic diatomic molecule change its spin-multiplication within a molecular cage?