Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes

被引：12

作者：

Wang, Lianke ^{[1
]}

Zlatar, Matija ^{[2
]}

Vlahovic, Filip ^{[3
]}

Demeshko, Serhiy ^{[4
]}

Philouze, Christian ^{[1
]}

Molton, Florian ^{[1
]}

Gennari, Marcello ^{[1
]}

Meyer, Franc ^{[4
]}

Duboc, Carole ^{[1
]}

Gruden, Maja ^{[3
]}

机构：

[1] Univ Grenoble Alpes, CNRS UMR 5250, DCM, Grenoble, France

[2] Univ Belgrade, Inst Chem Technol & Met, Belgrade, Serbia

[3] Univ Belgrade, Fac Chem, Studentski Trg 12-16, Belgrade 11000, Serbia

[4] Univ Gottingen, Inst Anorgan Chem, Tammannstr 4, D-37077 Gottingen, Germany

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2018年 / 24卷 / 20期

关键词：

density functional calculations; electronic structure; intermediate spin state; iron(III); magnetic properties; ZERO-FIELD SPLITTINGS; ELECTRON-PARAMAGNETIC-RESONANCE; TRANSITION-METAL-COMPLEXES; DENSITY-FUNCTIONAL THEORY; HALIDE LIGANDS AFFECT; HIGH-FREQUENCY; SCORPIONATE COMPLEXES; MONONUCLEAR; COORDINATION; COBALT(II);

D O I：

10.1002/chem.201705989

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The complexes [(FeLX)-X-N2S2] [in which L-N2S2 = 2,2'-(2,2'-bipryridine-6,6'-diyl)bis(1,1'-diphenylethanethiolate) and X = Cl, Br and I], characterized crystallographically earlier and here (Fe(L)Br), reveal a square pyramidal coordinated Fe-III ion. Unusually, all three complexes have intermediate spin ground states. Susceptibility measurements, powder cw X- and Q-band EPR spectra, and zero-field powder Mossbauer spectra show that all complexes display distinct magnetic anisotropy, which has been rationalized by DFT calculations.

引用

页码：5091 / 5094

页数：4

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