ChemInform Abstract: Diol-Type Ligands as Central ′Players′ in the Chemistry of High-Spin Molecules and Single-Molecule Magnets

ChemInform ◽  
2009 ◽  
Vol 40 (8) ◽  
Author(s):  
Anastasios J. Tasiopoulos ◽  
Spyros P. Perlepes
Keyword(s):  
High Spin ◽  
Single Molecule ◽  
Single Molecule Magnets

scholarly journals Computational Design of Mn4 Molecules with Strong Intramolecular Exchange Coupling

2011 ◽  
Vol 21 (2) ◽  
pp. 137
Author(s):  
Nguyen Anh Tuan ◽  
Nguyen Van Thanh ◽  
Tran Thi Thuy Nu ◽  
Nguyen Huy Sinh ◽  
Vu Van Khai ◽  
...  
Keyword(s):  
High Spin ◽  
Single Molecule ◽  
First Principles ◽  
Electronic Structures ◽  
Exchange Coupling ◽  
Computational Design ◽  
First Principles Calculations ◽  
Single Molecule Magnets ◽  
Intramolecular Exchange ◽  
Ferrimagnetic Structure

The geometric and electronic structures of [Mn44+Mn3+3(µ3-L2 -)3(µ3-X -(OAc) - 3(dbm) -3] (L = O, X = F, dbmH = dibenzoyl-methane) molecule has been studied by first-principles calculations. It was shown in our previous paper that the ferrimagnetic structure of Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules is determined by the $\pi $ type hybridization between the $d_{z^2}$ orbitals at the three high-spin Mn$^{3 + }$ ions and the $t_{2g}$ orbitals at the Mn$^{4 + }$ ion by the $p$ orbitals at the $\mu _{3}$-L$^{2 - }$ ions. To design new Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules having much more stable ferrimagnetic state, one approach is suggested. That is controlling the Mn$^{4 + }$-($\mu _{3}$-L$^{2 - })$-Mn$^{3 + }$ exchange pathways by rational variation in $\mu _{3}$-L ligands to strengthen the hybridization between Mn ions. By this ligand variation, $J_{AB}$ can be enhanced by a factor of 3. Our results should facilitate the rational synthesis of new single-molecule magnets.

Tetrairon(II) Extended Metal Atom Chains as Single-Molecule Magnets

2021 ◽  
Author(s):  
Alessio Nicolini ◽  
Marco Affronte ◽  
Daniel J. SantaLucia ◽  
Marco Borsari ◽  
Benjamin Cahier ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
High Spin ◽  
Metal Atom ◽  
Single Molecule ◽  
Single Molecule Magnets ◽  
Iron Based

Iron-based extended metal atom chains (EMACs) are potentially high-spin molecules with axial magnetic anisotropy and thus candidate single-molecule magnets (SMMs). We herein compare the tetrairon(II), halide-capped complexes [Fe4(tpda)3Cl2] (1Cl) and...

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