Hydrogen bond mediated intermolecular magnetic coupling in mononuclear high spin iron(<scp>iii</scp>) Schiff base complexes: synthesis, structure and magnetic study with theoretical insight
Tanmoy Basak, Carlos J. Gómez‐García, Rosa M. Gomila, Antonio Frontera, Shouvik Chattopadhyay
Abstract
= 5/2 Fe(iii) ions and weak intermolecular Fe-Fe interactions mediated by hydrogen bonds. This intermolecular antiferromagnetic interaction has been validated by using DFT calculations in complex 2. Moreover, the interaction energies of the H-bonded dimers in both complexes have been estimated using DFT calculations and characterized using a combination of QTAIM and NCI plot computational tools. Complexes 1 and 2 constitute two rare examples of Fe(iii) complexes with magnetic interactions through H-bonds.
Topics & Concepts
Intermolecular forceSchiff baseHydrogen bondCoupling (piping)Inductive couplingChemistrySpin (aerodynamics)Materials scienceCrystallographyMoleculeOrganic chemistryPhysicsMetallurgyThermodynamicsQuantum mechanicsMagnetism in coordination complexesMetal-Catalyzed Oxygenation MechanismsMetal complexes synthesis and properties