Density functional theory based study of magnetic interaction in bis-oxoverdazyl diradicals connected by different aromatic couplers.
We design and investigate 11 different bis-oxoverdazyl diradicals connected by various aromatic couplers for their magnetic properties. The intramolecular magnetic exchange coupling constants (J) have been calculated using a broken symmetry approach in DFT framework. The J values are explained using spin polarization maps and magnetic orbitals. Isotropic hyperfine coupling constants (hfcc's) have been calculated for all the species in vacuum. The computed hfcc values also support intramolecular magnetic interactions. It has been found that some of the diradicals have ferromagnetic character while the others are antiferromagnetic in nature.
Department of Chemistry, University of North Bengal, Darjeeling, PIN. 734 013, West Bengal, India.
Debojit
D
Bhattacharya
Anirban
A
Misra