Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler
Abstract
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. © 2005 American Chemical Society.
Publication Title
Journal of Physical Chemistry A
Recommended Citation
Vyas, S., Ali, M., Hossain, E., Patwardhan, S., & Datta, S. (2005). Theoretical investigation of intramolecular magnetic interaction through an ethylenic coupler. Journal of Physical Chemistry A (19), 4213-4215. https://doi.org/10.1021/jp0510286
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