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.
Vyas
Shubham
S
Ali
Md Ehesan
ME
Hossain
Ekram
E
Patwardhan
Sameer
S
Datta
Sambhu N
SN