Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Organic Molecular Magnets: Bis(imino)nitroxide

摘要

The structure, conformational behavior, and magnetic coupling constant of a prototypical organic molecular magnet (the bis(imino)nitroxide) have been investigated in vacuum and in solution, combining a recent density functional theory/Hartree-Fock model with a redined continuum description of the solvent. Comparison with previous sophisticated computations for a simplified model shows that out approach provides reliable magnetic couplings for a wide range (0-2000 cm ~-1) of interactions between the radical subunits.