Strong Ferromagnetic Exchange Coupling Mediated by a Bridging Tetrazine Radical in a Dinuclear Nickel Complex.

Toby J WoodsHeather D StoutBrian S Dolinar Kuduva R VigneshMaria F Ballesteros-RivasCatalina AchimKim R Dunbar

Published in: Inorganic chemistry (2017)

The radical bridged compound [(Ni(TPMA))2-μ-bmtz•-](BF4)3·3CH3CN (bmtz = 3,6-bis(2'-pyrimidyl)-1,2,4,5-tetrazine, TPMA = tris(2-pyridylmethyl)amine) exhibits strong ferromagnetic exchange between the S = 1 NiII centers and the bridging S = 1/2 bmtz radical with J = 96 ± 5 cm-1 (-2JNi-radSNiSrad). DFT calculations support the existence of strong ferromagnetic exchange.

Keyphrases

room temperature
ionic liquid
density functional theory
molecular dynamics
molecular dynamics simulations
molecular docking