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|Title:||Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals|
|Publisher:||AMER CHEMICAL SOC|
|Citation:||JOURNAL OF PHYSICAL CHEMISTRY A, 111(25), 5523-5527|
|Abstract:||We have investigated the magnetic properties of four recently synthesized stable TMM-type nitroxide diradicals. Four new diradicals are proposed by tailoring one of the species in such a way that both conjugation and planarity increase. As a remarkable consequence, the intramolecular ferromagnetic exchange interaction was found to be quite high in the proposed radicals. The calculated coupling constants were in the range of +102 to +140 cm(-1). The MO and spin density analysis are provided to interpret the exchange interactions. We observed the existence of intramolecular pi-pi-interactions for the species 2. This slightly increased the J value by shortening the length of the spacer between the two spin sources.|
|Appears in Collections:||Article|
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