A theoretical study of zero-field splitting in Fe(IV)S6 (S=1) and Fe(III)S6 (S=1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n=0, 1, 2, 3): The origin of the magnetic anisotropy

Mihail Atanasov; Panida Surawatanawong; Karl Wieghardt; Frank Neese

doi:10.1016/j.ccr.2012.05.017

A theoretical study of zero-field splitting in Fe(IV)S6 (S=1) and Fe(III)S6 (S=1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n=0, 1, 2, 3): The origin of the magnetic anisotropy

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2012.05.017 ◽

2013 ◽

Vol 257 (1) ◽

pp. 27-41 ◽

Cited By ~ 16

Author(s):

Mihail Atanasov ◽

Panida Surawatanawong ◽

Karl Wieghardt ◽

Frank Neese

Keyword(s):

Magnetic Anisotropy ◽

Theoretical Study ◽

Zero Field ◽

Zero Field Splitting ◽

Field Splitting

Download Full-text

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

Chemical Communications ◽

10.1039/c5cc07397a ◽

2016 ◽

Vol 52 (4) ◽

pp. 753-756 ◽

Cited By ~ 30

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.

Download Full-text

A theoretical study of zero-field splitting of organic biradicals

Polyhedron ◽

10.1016/j.poly.2005.03.135 ◽

2005 ◽

Vol 24 (16-17) ◽

pp. 2708-2715 ◽

Cited By ~ 26

Author(s):

Mitsuo Shoji ◽

Kenichi Koizumi ◽

Tomohiro Hamamoto ◽

Takeshi Taniguchi ◽

Ryo Takeda ◽

...

Keyword(s):

Theoretical Study ◽

Zero Field ◽

Zero Field Splitting ◽

Field Splitting

Download Full-text

Enhancement of magnetic anisotropy in a Mn–Bi heterobimetallic complex

Chemical Communications ◽

10.1039/c6cc06369a ◽

2016 ◽

Vol 52 (76) ◽

pp. 11394-11397 ◽

Cited By ~ 5

Author(s):

Tyler J. Pearson ◽

Majed S. Fataftah ◽

Danna E. Freedman

Keyword(s):

Magnetic Anisotropy ◽

Molecular Species ◽

Zero Field ◽

Zero Field Splitting ◽

Field Splitting ◽

Heterobimetallic Complex

A novel Mn2+⋯Bi3+ heterobimetallic complex, featuring the closest Mn⋯Bi interaction for a paramagnetic molecular species, exhibits unusually large axial zero-field splitting.

Download Full-text

Theoretical study of spin–orbit coupling and zero-field splitting in the spin-forbidden two-state reaction between cobaltacyclopentadiene and isocyanate

Chinese Science Bulletin ◽

10.1007/s11434-013-0024-5 ◽

2013 ◽

Vol 59 (3) ◽

pp. 286-296

Author(s):

Lingling Lü ◽

Xiaofang Wang ◽

Yuancheng Zhu ◽

Xinwen Liu ◽

Kun Yuan ◽

...

Keyword(s):

Theoretical Study ◽

Orbit Coupling ◽

Zero Field ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Zero Field Splitting ◽

Field Splitting

Download Full-text

Theoretical study of spin-singlet contributions to zero-field splitting of a 3d6ion in a trigonal ligand field and applications to Fe2+in FeSiF6· 6H2O and FeCO3

Molecular Physics ◽

10.1080/00268970802631763 ◽

2008 ◽

Vol 106 (24) ◽

pp. 2677-2683 ◽

Cited By ~ 1

Author(s):

Zhe Li ◽

Xiao-Yu Kuang ◽

Tao-Fen Yang ◽

Ying Li

Keyword(s):

Theoretical Study ◽

Ligand Field ◽

Zero Field ◽

Zero Field Splitting ◽

Field Splitting ◽

Spin Singlet

Download Full-text

Superposition model analysis of nickel(II) ions in trigonal bipyramidal complexes exhibiting huge zero field splitting ( aka ‘giant magnetic anisotropy’)

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2017.03.035 ◽

2017 ◽

Vol 434 ◽

pp. 56-61

Author(s):

Czesław Rudowicz ◽

Muhammed Açıkgöz ◽

Paweł Gnutek

Keyword(s):

Magnetic Anisotropy ◽

Model Analysis ◽

Zero Field ◽

Superposition Model ◽

Zero Field Splitting ◽

Field Splitting ◽

Trigonal Bipyramidal

Download Full-text

A theoretical study on the temperature dependence of zero-field splitting for the tetragonal Cr3+ center in MgO crystal

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.12.036 ◽

2011 ◽

Vol 78 (2) ◽

pp. 818-820 ◽

Cited By ~ 9

Author(s):

Wen-Chen Zheng ◽

Gu-Ming Jia ◽

Lv He ◽

Wei-Qing Yang

Keyword(s):

Temperature Dependence ◽

Theoretical Study ◽

Zero Field ◽

Zero Field Splitting ◽

Field Splitting

Download Full-text

[2.2]Paracyclophane: theoretical study of its lower excited states and of the zero-field splitting parametersD

Molecular Physics ◽

10.1080/00268978200100872 ◽

1982 ◽

Vol 47 (5) ◽

pp. 1179-1193 ◽

Cited By ~ 5

Author(s):

H. Vogler

Keyword(s):

Excited States ◽

Theoretical Study ◽

Zero Field ◽

Zero Field Splitting ◽

Field Splitting

Download Full-text

Single magnetic 3dN adatoms on surfaces – Proper outlook on compatibility of orthorhombic zero-field splitting parameters and their relationships with magnetic anisotropy quantities

Polyhedron ◽

10.1016/j.poly.2017.01.052 ◽

2017 ◽

Vol 127 ◽

pp. 126-134 ◽

Cited By ~ 11

Author(s):

Czesław Rudowicz ◽

Krzysztof Tadyszak

Keyword(s):

Magnetic Anisotropy ◽

Zero Field ◽

Zero Field Splitting ◽

Field Splitting

Download Full-text

Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches

The Journal of Physical Chemistry A ◽

10.1021/jp107823s ◽

2010 ◽

Vol 114 (39) ◽

pp. 10750-10758 ◽

Cited By ~ 108

Author(s):

Carole Duboc ◽

Dmitry Ganyushin ◽

Kantharuban Sivalingam ◽

Marie-Noëlle Collomb ◽

Frank Neese

Keyword(s):

Density Functional Theory ◽

Wave Function ◽

Density Functional ◽

Theoretical Study ◽

Coordination Complexes ◽

Zero Field ◽

Zero Field Splitting ◽

Functional Theory ◽

Field Splitting ◽

Theory Versus

Download Full-text