Intermolecular interaction energies and magnetic properties of spin‐isolated multinuclear CuII complexes

Dinuclear CuII complexes with 3,5-di­nitro­benzoates and 2,2′-bi­pyridine (2) or 1,10-phenanthroline (3) were synthesized and characterized. A complete energy framework analysis using the HF/3-21G energy model was performed which found that dispersion forces and C—H⋯O interactions are responsible for the crystal structure features. The magnetic properties of the complexes show a weak magnetic exchange between spins, resulting in low exchange constants of −2.72 (1) cm−1 and −1.10 (1) cm−1 for complexes (2) and (3), respectively. This results from the low overlap between magnetic orbitals induced by 3,5-di­nitro­benzoate bridges and the arrangement of the magnetic orbitals. Consequently, the dinuclear complexes (2) and (3) behave as spin-isolated multinuclear CuII species in contrast to the trinuclear complex with similar ligands.