Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide‐Based Single‐Molecule Magnets

The complexes [Ln2(hfac)6(L)]·nC6H14 (Ln = Dy (1) n = 0, Yb (2) n = 1) with the L chiral 3,14-di-(2-pyridyl)-4,13-diaza[6]helicene ligand (hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate) have been synthesized in their racemic form and structurally and magnetically characterized. Both complexes behave as field-induced single molecule magnets in the crystalline phase. These magnetic properties were rationalized by ab initio calculations.

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The localized electron: magnetic properties

10.1093/oso/9780198814597.003.0002 ◽

2018 ◽

Author(s):

Jean-Pierre Launay ◽

Michel Verdaguer

Keyword(s):

Single Molecule ◽

Model Systems ◽

Ferromagnetic Coupling ◽

Single Chain ◽

Single Molecule Magnets ◽

Magnetic Systems ◽

Orbital Interactions ◽

Prussian Blue Analogues ◽

Mononuclear Complexes

After preliminaries about electron properties, and definitions in magnetism, one treats the magnetism of mononuclear complexes, in particular spin cross-over, showing the role of cooperativity and the sensitivity to external perturbations. Orbital interactions and exchange interaction are explained in binuclear model systems, using orbital overlap and orthogonality concepts to explain antiferromagnetic or ferromagnetic coupling. The phenomenologically useful Spin Hamiltonian is defined. The concepts are then applied to extended molecular magnetic systems, leading to molecular magnetic materials of various dimensionalities exhibiting bulk ferro- or ferrimagnetism. An illustration is provided by Prussian Blue analogues. Magnetic anisotropy is introduced. It is shown that in some cases, a slow relaxation of magnetization arises and gives rise to appealing single-ion magnets, single-molecule magnets or single-chain magnets, a route to store information at the molecular level.

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Regulating the magnetic dynamics of mononuclear β-diketone Dy(iii) single-molecule magnets through the substitution effect on capping N-donor coligands

Dalton Transactions ◽

10.1039/d0dt03780j ◽

2021 ◽

Vol 50 (6) ◽

pp. 2102-2111

Author(s):

Jing Xi ◽

Xiufang Ma ◽

Peipei Cen ◽

Yuewei Wu ◽

Yi-Quan Zhang ◽

...

Keyword(s):

Ab Initio ◽

Single Molecule ◽

Substitution Effect ◽

Single Molecule Magnets ◽

Magnetic Dynamics ◽

Magnetic Investigation

Substituent change modulates the coordination symmetries and magnetic dynamics of five mononuclear β-diketonate-Dy(iii) complexes with capping N-donor coligands, which is studied by the combination of magnetic investigation and ab initio calculation.

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A Molecular Dynamics Study of the Role of Adatoms in SAMs of Methylthiolate on Au(111): A New Force Field Parameterized from Ab Initio Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp301378x ◽

2012 ◽

Vol 116 (28) ◽

pp. 14883-14891 ◽

Cited By ~ 14

Author(s):

Gabriel S. Longo ◽

Somesh Kr. Bhattacharya ◽

Sandro Scandolo

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio

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Magnetic anisotropy on demand exploiting high-pressure as remote control: an ab initio proof-of-concept

Dalton Transactions ◽

10.1039/d1dt01719e ◽

2021 ◽

Author(s):

Matteo Briganti ◽

Federico Totti

Keyword(s):

High Pressure ◽

High Temperature ◽

Remote Control ◽

Magnetic Anisotropy ◽

Ab Initio ◽

Single Molecule ◽

Boiling Temperature ◽

Proof Of Concept ◽

Single Molecule Magnets ◽

On Demand

Lanthanide based single molecule magnets have recently become very promising systems for creating single molecule device working at high temperature (nitrogen boiling temperature). However, the variation of direction of the...

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Three-nucleon forces

International Journal of Modern Physics E ◽

10.1142/s021830131430015x ◽

2014 ◽

Vol 23 (09) ◽

pp. 1430015 ◽

Cited By ~ 2

Author(s):

Peter U. Sauer

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Body Problem ◽

Many Body ◽

Nuclear Systems ◽

The Difference

In this paper, the role of three-nucleon forces in ab initio calculations of nuclear systems is investigated. The difference between genuine and induced many-nucleon forces is emphasized. Induced forces arise in the process of solving the nuclear many-body problem as technical intermediaries toward calculationally converged results. Genuine forces make up the Hamiltonian. They represent the chosen underlying dynamics. The hierarchy of contributions arising from genuine two-, three- and many-nucleon forces is discussed. Signals for the need of the inclusion of genuine three-nucleon forces are studied in nuclear systems, technically best under control, especially in three-nucleon and four-nucleon systems. Genuine three-nucleon forces are important for details in the description of some observables. Their contributions to observables are small on the scale set by two-nucleon forces.

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