Synthesis, crystal structure, magnetic properties and DFT calculations of a mononuclear copper(II) complex: Relevance of halogen bonding for magnetic interaction

• Published in: Inorganica Chimica Acta Vol. 482; pp. 395 - 401
• Main Authors: Silva, Cassiano P., Junior, Henrique C.S., Santos, Igor F., Bernardino, Alice M.R., Cassaro, Rafael A.A., Novak, Miguel A., Vaz, Maria G.F., Guedes, Guilherme P.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.10.2018; Elsevier Science Ltd
• Subjects: Antiferromagnetism; Chains; Chemical bonds; Coordination compounds; Copper; Copper compounds; Copper(II); Coupling (molecular); Crystal structure; Crystallography; DFT calculations; Divergence; Hydrogen bonds; Hysteresis; Magnetic fields; Magnetic properties; Magnetism; Pyrazole; Pyrazole ligands; Spin canting; Synthesis; Pyrazole ligands; Spin canting; DFT calculations; Copper(II); Magnetic properties

[Display omitted] •Mononuclear copper(II) compound containing a pyrazol-based ligand.•Short contact N–H⋯Cl plays a key role to the magnetic properties.•Magnetic hysteresis and divergence between ZFC-FC curves.•Spin canting phenomena. The synthesis, crystal structure, magnetic properties and DFT calc...