Pressure Effect on Zero-Field Splitting Parameter of Hemin: Model Case of Hemoproteins under Pressure

2018 ◽  
Vol 122 (27) ◽  
pp. 6880-6887 ◽  
Author(s):  
Tsubasa Okamoto ◽  
Eiji Ohmichi ◽  
Yu Saito ◽  
Takahiro Sakurai ◽  
Hitoshi Ohta
Keyword(s):  
Pressure Effect ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Model Case ◽  
Field Splitting ◽  
Zero Field Splitting Parameter ◽  
Splitting Parameter

Modulation of the coordination environment: a convenient approach to tailor magnetic anisotropy in seven coordinate Co(ii) complexes

2016 ◽  
Vol 52 (4) ◽  
pp. 753-756 ◽  
Author(s):  
Mamon Dey ◽  
Snigdha Dutta ◽  
Bipul Sarma ◽  
Ramesh Ch. Deka ◽  
Nayanmoni Gogoi
Keyword(s):  
Magnetic Anisotropy ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Coordination Environment ◽  
Zero Field Splitting Parameter ◽  
Convenient Approach ◽  
Splitting Parameter ◽  
Remarkable Deviation

Subtle modulation of the coordination environment in seven coordinate Co(ii) complexes leads to a remarkable deviation in the axial zero field splitting parameter (D) in a predictable fashion.

scholarly journals Abnormal Magnetic Moment and Zero Field Splitting of Some Nickel (II) Complexes

2017 ◽  
Vol 7 (1) ◽  
pp. 34
Author(s):  
Rajeev Ranjan ◽  
Navneet Sinha ◽  
Sahdeo Kumar ◽  
Chandra Mauleshwar Chandra ◽  
Shivadhar Sharma
Keyword(s):  
Magnetic Moment ◽  
Metal Ion ◽  
Free Ligand ◽  
Tetragonal Distortion ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Absorption Bands ◽  
Field Splitting ◽  
Zero Field Splitting Parameter ◽  
Splitting Parameter

<em>Some complexes of Ni(II) have been prepared with 2-thio-3-acetyl hydantoin (TAHN) and 2-formyl pyridine thiosemicarbazone (FPTS). On the basis of elemental analysis and molar conductivity, the complexes have been formulated as NiL<sub>2</sub>X<sub>2</sub>, where L = TAHN or FPTS and X = Cl<sup>–</sup>, Br<sup>–</sup>, NCS<sup>–</sup>, ClO<sub>4</sub><sup>–</sup>. The infrared spectra of complexes and free ligand reveal that the ligand TAHN is co-ordinated through sulphur and acetyl oxygen, while FPTS ligand co-ordinates through heterocyclic nitrogen and sulphur to Ni(II) metal ion. The magnetic moment of these complexes are found to be 3.20-3.25 B.M. The values are greater than value (2.828 B.M) corresponding to two unpaired electrons of a d<sup>8</sup>-system. The appearance of four absorption bands in their electronic spectra reveal, the tetragonal distortion in the octahedral symmetry of complexes. The zero field splitting parameter(D) and the other crystal field parameters like Dq<sub>(xy)</sub>, Dq<sub>(z)</sub>, Dt have been calculated. The results show that, the tetragonal distortion parameter (Dt) increases in the order of NCS<sup>– </sup>&lt; Cl<sup>–</sup> &lt; Br<sup>–</sup> while the zero field splitting parameter (D) also increases in the same order for both the planer ligands.</em>

SUPERPOSITION MODEL ANALYSIS FOR THE ZERO-FIELD SPLITTING OFMn2+IN SOME CRYSTALS

2006 ◽  
Vol 20 (30) ◽  
pp. 1917-1922 ◽  
Author(s):  
VIMAL KUMAR JAIN
Keyword(s):  
Lattice Relaxation ◽  
Zero Field ◽  
Superposition Model ◽  
Zero Field Splitting ◽  
Intrinsic Parameter ◽  
Order Zero ◽  
Field Splitting ◽  
Zero Field Splitting Parameter ◽  
Local Lattice ◽  
Splitting Parameter

The Newman superposition model has been applied to second-order zero-field splitting parameter [Formula: see text] taken from the literature for Mn2+in Hg(ClO4)2· 6 H2O , M ″ SiF6·6 H2O (M ″= Fe, Co, Zn ) and M ″ NbOF5·6 H2O (M ″= Co, Zn ). In the calculations, the local lattice relaxation has been taken into account. It is shown that nearly the same value of intrinsic parameter b2=-0.057(8) cm-1is obtained.

Positive zero-field splitting and unexpected slow magnetic relaxation in the magneto-chemical calibrant HgCo(NCS)4

2021 ◽  
Vol 50 (10) ◽  
pp. 3468-3472
Author(s):  
Roman Boča ◽  
Ján Titiš ◽  
Cyril Rajnák ◽  
J. Krzystek
Keyword(s):  
Magnetic Field ◽  
External Magnetic Field ◽  
Magnetic Relaxation ◽  
Positive Zero ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Zero Field Splitting Parameter ◽  
Slow Magnetic Relaxation ◽  
Splitting Parameter

Magnetochemical standard HgCo(NCS)4 with positive zero-field splitting parameter D displays a slow magnetic relaxation strongly dependent upon the external magnetic field.

Conformational dependence of electronic spectra and zero-field splitting parameters in 2-naphthylphenylcarbene

1995 ◽  
Vol 73 (11) ◽  
pp. 1869-1874 ◽  
Author(s):  
Olivier Parisel ◽  
Gaston Berthier ◽  
Eva Migirdicyan
Keyword(s):  
Transition Energy ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Triplet Energy ◽  
Field Splitting ◽  
Clear Cut ◽  
Zero Field Splitting Parameter ◽  
Splitting Parameter ◽  
Semi Empirical ◽  
Ci Calculations

Quantum mechanical calculations using ab initio and semi-empirical methods have been carried out for elucidating the electronic structure and geometry of 2-naphthylphenylcarbene conformers. The Z/cis conformer has the lowest ground state triplet energy, the lowest triplet–triplet (T0–T1) transition energy, as well as the largest zero-field splitting parameter D. A clear-cut relationship between the D value and the geometry is pointed out. Keywords: carbenes, conformational isomerism, triplet–triplet transitions, CS-INDO/CI calculations, ZFS D parameters.

Spin-Orbit Coupling in Biradicals. 4. Zero-Field Splitting in Triplet Nitrenes, Phosphinidenes, and Arsinidenes

2003 ◽  
Vol 68 (12) ◽  
pp. 2335-2343 ◽  
Author(s):  
Zdeněk Havlas ◽  
Mojmír Kývala ◽  
Josef Michl
Keyword(s):  
Orbit Coupling ◽  
Zero Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Zero Field Splitting Parameter ◽  
Order Of Magnitude ◽  
Splitting Parameter ◽  
A Minor

The spin dipole-spin dipole and spin-orbit coupling contributions to the zero-field splitting parameter D of CH3-N, CH3-P, CH3-As, SiH3-N, SiH3-P, and SiH3-As have been calculated from CAS(12,11)/cc-pVTZ wave functions and the Breit-Pauli Hamiltonian at T1 B3LYP/cc-pVTZ optimized geometries. The spin-orbit coupling contributions represent a minor correction for the nitrenes, and bring the value computed for methylnitrene from 1.66 to 1.84 cm-1, in good agreement with experiment (1.72 cm-1). They dominate the spin-spin terms by an order of magnitude in phosphinidenes and by more than two orders of magnitude for arsinidenes. The properties of all these perfect axial biradicals follow expectations based on the simple algebraic 2-in-2 model of biradical structure.

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