Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals
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 π-π-interactions for the species 2. This slightly increased the J value by shortening the length of the spacer between the two spin sources. © 2007 American Chemical Society.
Publication Title
Journal of Physical Chemistry A
Recommended Citation
Ali, M., Roy, A., & Datta, S. (2007). Molecular tailoring and prediction of strongly ferromagnetically coupled trimethylenemethane-based nitroxide diradicals. Journal of Physical Chemistry A (25), 5523-5527. https://doi.org/10.1021/jp073076r
