Large Magnetic Anisotropy in Linear CoIIComplexes - Ab Initio Investigation of the Roles of Ligand Field, Structural Distortion, and Conformational Dynamics

2017 ◽  
Vol 2017 (3) ◽  
pp. 659-668 ◽  
Author(s):  
Sabyasachi Roy Chowdhury ◽  
Sabyashachi Mishra
Keyword(s):  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Conformational Dynamics ◽  
Structural Distortion ◽  
Ligand Field

scholarly journals Quantifying magnetic anisotropy using X-ray and neutron diffraction

IUCrJ ◽  
2021 ◽  
Vol 8 (5) ◽  
Author(s):  
Emil Andreasen Klahn ◽  
Emil Damgaard-Møller ◽  
Lennard Krause ◽  
Iurii Kibalin ◽  
Arsen Gukasov ◽  
...  
Keyword(s):  
High Resolution ◽  
Neutron Diffraction ◽  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Single Molecule ◽  
Ligand Field ◽  
Zero Field ◽  
X Ray Diffraction ◽  
Zero Field Splitting ◽  
X Ray

In this work, the magnetic anisotropy in two iso-structural distorted tetrahedral Co(II) complexes, CoX 2tmtu2 [X = Cl(1) and Br(2), tmtu = tetramethylthiourea] is investigated, using a combination of polarized neutron diffraction (PND), very low-temperature high-resolution synchrotron X-ray diffraction and CASSCF/NEVPT2 ab initio calculations. Here, it was found consistently among all methods that the compounds have an easy axis of magnetization pointing nearly along the bisector of the compression angle, with minute deviations between PND and theory. Importantly, this work represents the first derivation of the atomic susceptibility tensor based on powder PND for a single-molecule magnet and the comparison thereof with ab initio calculations and high-resolution X-ray diffraction. Theoretical ab initio ligand field theory (AILFT) analysis finds the d xy orbital to be stabilized relative to the d xz and d yz orbitals, thus providing the intuitive explanation for the presence of a negative zero-field splitting parameter, D, from coupling and thus mixing of d xy and d x 2  −  y 2 . Experimental d-orbital populations support this interpretation, showing in addition that the metal–ligand covalency is larger for Br-ligated 2 than for Cl-ligated 1.

Deciphering the influence of structural distortions on the uniaxial magnetic anisotropy of pentagonal bipyramidal Ni(ii) complexes

2019 ◽  
Vol 55 (77) ◽  
pp. 11547-11550
Author(s):  
Mamon Dey ◽  
Prashurya Pritam Mudoi ◽  
Anup Choudhury ◽  
Bipul Sarma ◽  
Nayanmoni Gogoi
Keyword(s):  
Magnetic Anisotropy ◽  
Structural Distortion ◽  
Uniaxial Magnetic Anisotropy ◽  
Simple Strategy ◽  
Structural Distortions

Role of structural distortion on the uniaxial magnetic anisotropy of pentagonal bipyramidal Ni(ii) complexes is explored. A simple strategy to enhance the uniaxial magnetic anisotropy in pentagonal bipyramidal Ni(ii) complexes is proposed.

A rotational spectroscopic and ab initio study of cis and trans (-)-carveol: Further insights into conformational dynamics in monoterpenes and monoterpenoids

2021 ◽  
Author(s):  
Arsh Singh Hazrah ◽  
Mohamad al-Jabiri ◽  
Raiden Speelman ◽  
Wolfgang Jaeger
Keyword(s):  
Fourier Transform ◽  
Ab Initio ◽  
Conformational Dynamics ◽  
Ab Initio Study ◽  
Chirped Pulse ◽  
Rotational Spectra ◽  
Microwave Spectrometer ◽  
Cis And Trans

Broadband rotational spectra of cis- and trans- (-) carveol were recorded using a chirped pulse Fourier transform microwave spectrometer in the 2-6 GHz region. To aid in spectroscopic assignments a...

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

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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