title: 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 pi-pi-interactions for the species 2. This slightly increased the J value by shortening the length of the spacer between the two spin sources.
authors.affiliation: Department of Chemistry, Indian Institute of Technology-Bombay, Powai, Mumbai 4000076, India.
authors.forename: Md Ehesan
authors.initials: ME
authors.lastname: Ali
authors.forename: Abhishek Singha
authors.initials: AS
authors.lastname: Roy
authors.forename: Sambhu N
authors.initials: SN
authors.lastname: Datta