Magnetic relaxation in a Co(ii) chain complex: synthesis, structure, and DFT computational coupling constant

Abstract

We report a homospin non-solvated CoII chain compound constructed by two similar tridentate ligands and chloride ions, which displays slow magnetic relaxation below 5 K.

On the Magnetization and Entanglement Plateaus in One-Dimensional Confined Molecular Magnets

“…In this last figure, we can observe such staggered behavior for distinct odd and even chain longitudes. J L,P do not present differences; however, J A displays two groups of chains that yield two different plateaus in at least one region of field, i.e., N m = (6,10,11) and N m = (7,8,9,12). What those chains have in common when tracking their partition points (caption in Figure 10) is that the first group is cutting the chain in different points between spins S (1,i) and S (2,i) of a molecule with a "perpendicular-like" (S (2,j) in the intermolecular coupling) topology.…”

“…The entanglement in Figures 9 and A5 reflect two different types of exchange interaction topologies given by the way two nn SMMs are coupled. An implication of this is that it is likely that the way we confine the SMMs into the SWCNTs could be detected (among our three configurations), i.e., the resulting configuration could be distinguished if we happen to have thermal observables that witness the entanglement properties [3,9,10] along with the plateaus on the magnetization.…”

“…Single-molecule magnets (SMMs) have garnered significant attention due to the unprecedented high-density information storage they offer, as well as to their quantum-tunneling of the magnetization [2], factorizing interactions [3] and a wide range of functionalizations that promise to improve the writing/reading in terms of computational times and decoherence [1,2,4]. The realization of molecular qubits [5] and phenomena such as quantum entanglement [6,7], optical/field control of spin dynamics, and molecular-gatebased quantum computation [8], in addition to magnetothermal effects [3,9,10], are already within reach.…”

Abundant Solvatomorphism-Tuned Spin Crossover in a Dinuclear Fe(II) Compound: Computational Insights on Molecular Distortion and Packing Effects

“…The best compromise was to dress cheap local (LDA) or semilocal (GGA) DFT functionals with Hubbard-type and dispersion corrections (DFT+U+D), performing periodic calculations in the solid state. However, the U value was not fixed and needed to be determined for each system with a certain dispersion correction scheme if lacking reference values. , Recently, Vela and co-workers parametrized the U with D3 dispersion correction scheme for reported Fe­(II) SCO compounds. Fixed U values all showed excellent transferability.…”

“…However, the U value was not fixed and needed to be determined for each system with a certain dispersion correction scheme if lacking reference values. 32,33 Recently, Vela and co-workers parametrized the U with D3 dispersion correction scheme for reported Fe(II) SCO compounds. Fixed U values all showed excellent transferability.…”