title: 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.
authors.forename: Shubham
authors.initials: S
authors.lastname: Vyas
authors.forename: Md Ehesan
authors.initials: ME
authors.lastname: Ali
authors.forename: Ekram
authors.initials: E
authors.lastname: Hossain
authors.forename: Sameer
authors.initials: S
authors.lastname: Patwardhan
authors.forename: Sambhu N
authors.initials: SN
authors.lastname: Datta