Ab initio calculation of the zero-field splitting parameter D of benzene and naphthalene

2000 ◽  
Vol 112 (3) ◽  
pp. 1066-1069 ◽  
Author(s):  
B. Bomfleur ◽  
M. Sironi ◽  
M. Raimondi ◽  
J. Voitländer
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Zero Field Splitting Parameter ◽  
Splitting Parameter

scholarly journals Redetermination of Zero-Field Splitting in [Co(qu)2Br2] and [Ni(PPh3)2Cl2] Complexes

2016 ◽  
Vol 15 (2) ◽  
pp. 200-211 ◽  
Author(s):  
Dominik Lomjanský ◽  
Filip Varga ◽  
Cyril Rajnák ◽  
Ján Moncoľ ◽  
Roman Boča ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Molecular Structures ◽  
Zero Field ◽  
Squid Magnetometry ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Crystal And Molecular Structures ◽  
Zero Field Splitting Parameter ◽  
Splitting Parameter

AbstractA mononuclear CoII complex, [Co(qu)2Br2], and NiII complex, [Ni(PPh3)2Cl2], (qu = quinoline, PPh3 = triphenylphosphine) have been reinvestigated. Their crystal and molecular structures are reported along with IR and UV-Vis spectra. Magnetism of both complexes has been studied by using the DC SQUID magnetometry. These complexes exhibit a moderate magnetic anisotropy expressed by zero-field splitting parameter D. The D-value is positive for both complexes with D/hc = +5.94 cm−1 and D/hc = +12.76 cm−1, that is also confirmed by ab initio calculations.

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.

Ab initio calculation of the zero-field splitting parameters of vinylmethylene

1983 ◽  
Vol 87 (24) ◽  
pp. 4833-4839 ◽  
Author(s):  
David Feller ◽  
Weston Thatcher Borden ◽  
Ernest R. Davidson
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

An ab initio calculation of the zero‐field splitting parameters of the 3A′′ state of formaldehyde

1980 ◽  
Vol 73 (2) ◽  
pp. 865-869 ◽  
Author(s):  
Ernest R. Davidson ◽  
James C. Ellenbogen ◽  
Stephen R. Langhoff
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

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.

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