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Theoretical Investigation of Intramolecular Magnetic Interaction through an Ethylenic Coupler

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journal contribution
posted on 19.05.2005, 00:00 by Shubham Vyas, Md. Ehesan Ali, Ekram Hossain, Sameer Patwardhan, Sambhu N. Datta
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.