A new series of neutral radicals (DP1DP6)
based on diazaphenalenyl were designed via heteroatomic modifications.
As spin sources, the designed radicals were implemented
in four different diradical model systems (models I, II, III, and
IV) by changing the reference radical and the linkage, and their
magnetic interactions between the designed radicals and the
reference radical were investigated by using density functional
theory calculations. The trend in strength of magnetic interactions
of radicals was found to be identical in different model
systems. The strength of magnetic interactions could be understood
by spin density distributions and NICS values. Our results
will be helpful in designing and controlling the organic magnetic materials incorporated with diazaphenalenyl derivatives. In particular,
as a new family of spin source radical, DP3 could be a potential candidate in designing new organicmagneticmaterials due to its strong
magnetic coupling and high stability in diradical systems.
ab initio; diradical; density functional theory; spin density