Multireference Ab Initio Studies of Magnetic Properties of Terbium-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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Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics

Journal of Materials Chemistry C ◽

10.1039/c5tc00394f ◽

2015 ◽

Vol 3 (28) ◽

pp. 7294-7304 ◽

Cited By ~ 12

Author(s):

Alessandro Lunghi ◽

Marcella Iannuzzi ◽

Roberta Sessoli ◽

Federico Totti

Keyword(s):

Molecular Dynamics ◽

Magnetic Properties ◽

Ab Initio ◽

Single Molecule ◽

Adsorption Process ◽

Magnetic Behavior ◽

Ab Initio Molecular Dynamics ◽

Single Molecule Magnets

The adsorption process on gold and its consequences on the magnetic behavior of an {Fe4} SMM have been highlighted through AIMD.

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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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High-Coordinate Mononuclear Ln(III) Complexes: Synthetic Strategies and Magnetic Properties

Magnetochemistry ◽

10.3390/magnetochemistry7010001 ◽

2020 ◽

Vol 7 (1) ◽

pp. 1

Author(s):

Joydev Acharya ◽

Pankaj Kalita ◽

Vadapalli Chandrasekhar

Keyword(s):

Magnetic Properties ◽

Single Molecule ◽

Fine Tuning ◽

Coordination Geometry ◽

Single Molecule Magnets ◽

Magnetization Relaxation ◽

Quantum Tunneling Of Magnetization ◽

Structural Correlation ◽

High Coordination Number ◽

High Coordination

Single-molecule magnets involving monometallic 4f complexes have been investigated extensively in last two decades to understand the factors that govern the slow magnetization relaxation behavior in these complexes and to establish a magneto-structural correlation. The prime goal in this direction is to suppress the temperature independent quantum tunneling of magnetization (QTM) effect via fine-tuning the coordination geometry/microenvironment. Among the various coordination geometries that have been pursued, complexes containing high coordination number around Ln(III) are sparse. Herein, we present a summary of the various synthetic strategies that were used for the assembly of 10- and 12-coordinated Ln(III) complexes. The magnetic properties of such complexes are also described.

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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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Effects of Pressure on Two-Dimensional Networked Single-Molecule Magnets Exhibiting AC-Field-Switchable Magnetic Properties

Journal of the Physical Society of Japan ◽

10.1143/jpsj.81.064716 ◽

2012 ◽

Vol 81 (6) ◽

pp. 064716 ◽

Cited By ~ 3

Author(s):

Masaki Mito ◽

Masashi Ogawa ◽

Hiroyuki Deguchi ◽

Masahiro Yamashita ◽

Hitoshi Miyasaka

Keyword(s):

Magnetic Properties ◽

Single Molecule ◽

Two Dimensional ◽

Single Molecule Magnets ◽

Ac Field

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Single-molecule magnets under dc field with an anion effect: self-assembly of pure dysprosium(iii) metallacycles

Dalton Transactions ◽

10.1039/d0dt02869j ◽

2021 ◽

Vol 50 (1) ◽

pp. 262-269

Author(s):

Jianfeng Wu ◽

Qianqian Yang ◽

Haoyu Wang ◽

Yan Ge ◽

Jinkui Tang ◽

...

Keyword(s):

Magnetic Properties ◽

Single Molecule ◽

Self Assembly ◽

Structural Factors ◽

Single Molecule Magnets ◽

Anion Effect

The anion-adaptive self-assembly described here not only offers a facile approach to produce large single-molecule magnets but also provides an understanding of how structural factors affect the magnetic properties.

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Magnetic Properties of Largest-Spin Single Molecule Magnets: Mn17Complexes—A Density Functional Theory Approach

Inorganic Chemistry ◽

10.1021/ic1014253 ◽

2010 ◽

Vol 49 (20) ◽

pp. 9641-9648 ◽

Cited By ~ 31

Author(s):

Eduard Cremades ◽

Eliseo Ruiz

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Single Molecule ◽

Density Functional ◽

Theory Approach ◽

Single Molecule Magnets ◽

Functional Theory

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Magnetic and photo-physical investigations into DyIII and YbIII complexes involving tetrathiafulvalene ligand

Inorganic Chemistry Frontiers ◽

10.1039/c5qi00087d ◽

2015 ◽

Vol 2 (12) ◽

pp. 1105-1117 ◽

Cited By ~ 35

Author(s):

K. Soussi ◽

J. Jung ◽

F. Pointillart ◽

B. Le Guennic ◽

B. Lefeuvre ◽

...

Keyword(s):

Magnetic Properties ◽

Single Molecule ◽

Single Molecule Magnets ◽

Redox Active

Three TTF-based complexes have been elaborated using β-diketonate DyIII and YbIII precursors. [Yb(tta)3(L)]·2CH2Cl2 enlarges the scarce series of redox-active luminescent single-molecule magnets with correlation between emissive and magnetic properties.

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