A study of cation-dependent inverse hydrogen bonds and magnetic exchange-couplings in lanthanacarborane complexes

Abstract

Cation-dependent inverse hydrogen bonds are found in lanthanacarborane complexesThe lanthanacarborane dimeric assembly via inverse hydrogen bonds is reversibleThe average bonding energy of BÀH dÀ •••Ln 3+ is larger than 24 kJ/mol Inverse hydrogen bonded dysprosiacarborane dimers are singlemolecule magnets

Carbon cage isomers and magnetic Dy⋯Dy interactions in Dy2O@C88 and Dy2C2@C88 metallofullerenes

“…But when the magnetic field exceeds 2 T, the state with the FM alignment gains lower energy and starts to increase its population, hence causing an increase of the magnetization. This hysteresis shape resembles that found in some other dinuclear Dy complexes with antiferromagnetic coupling, 27,[64][65][66][67][68][69][70][71] but the transition between the two states in Dy 2 O-C 1 (26) occurs at a considerably higher field, pointing to a much stronger Dy⋯Dy coupling in the fullerene.…”

Methods and Models of Theoretical Calculation for Single-Molecule Magnets

“…. M n+ , considered as inverse hydrogen bonds (IHBs) [65]. DFT calculations confirm that IHBs in this system are relatively strong and larger than 24 kJ/mol (B-H δ− .…”

“…Thus, the introduction of free radical bridging becomes a novel synthesis idea for high-energy barrier lanthanide dinuclear SMMs. Recently, our group minutely studied a battery of lanthanacarborane complexe which are provided with one kind of peculiar bridging form, namely B−H δ− …M n+ , consi ered as inverse hydrogen bonds (IHBs) [65]. DFT calculations confirm that IHBs in th system are relatively strong and larger than 24 kJ/mol (B−H δ− …Dy 3+ ) in order of magn tude by establishing model complexes extracted from original geometry and considerin Grimme's D3 dispersion correction.…”

Influence of lattice water molecules on the magnetization dynamics of binuclear dysprosium(iii) compounds: insights from magnetic andab initiocalculations

“…In contrast, the experimental energy barrier for 2 (386.48 K) obviously deviates from the calculated result (125.75 K), ascribed to that the existence of stronger antiferromagnetic interactions between Dy III ions in 2 can induce stronger coercive fields to suppress the QTM effect, thereby achieving high SMM performance. 39–44…”