Journal of Physical Chemistry A, Vol.109, No.19, 4213-4215, 2005
Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler
We show that an ethylenic coupler provides a very strong intramolecular magnetic interaction. A recently synthesized nitronyl nitroxide derivative, D-NIT2, is investigated by ab initio quantum chemical methods. The broken symmetry approach yields a coupling constant -541 K that is in good agreement with the observed value in solid state.