Ligand field transitions and the origin of zero field splitting in [PPh4][FeCl4] and [NEt4][Fe(SR)4] (R = 2,3,5,6-Me4C6H): a model for the high-spin Fe(III) site in rubredoxin

1988 ◽  
Vol 110 (18) ◽  
pp. 6241-6243 ◽  
Author(s):  
Joseph C. Deaton ◽  
Matthew S. Gebhard ◽  
Stephen A. Koch ◽  
Michelle. Millar ◽  
Edward I. Solomon
Keyword(s):  
High Spin ◽  
Ligand Field ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

Multi-frequency EPR determination of zero field splitting of high spin species in liquids: Gd(III) chelates in water

1998 ◽  
Vol 95 (6) ◽  
pp. 1325-1332 ◽  
Author(s):  
R. B. CLARKSON ◽  
ALEX I. SMIRNOV ◽  
T. I. SMIRNOVA ◽  
H. KANG ◽  
R. L. BELFORD ◽  
...  
Keyword(s):  
High Spin ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Spin Species

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected

2014 ◽  
Vol 16 (19) ◽  
pp. 9171-9181 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Masahiro Kitagawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Heavy Atom ◽  
Zero Field ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Ab Initio Mo

The CASSCF and hybrid CASSCF–MRMP2 methods reproduce the ZFS tensors of spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin–orbit terms of the tensors.

Sign in / Sign up

Export Citation Format

Share Document