NDLI: Insights into the control of magnetic coupling in the Mn $_{4}$ $^{III}$ complex: from ferromagnetic to antiferromagnetic

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Lin, Xian-jie Liu, Cheng-bu Wang, Li-li Sun, You-min Gao, Jun
Description	Author Affiliation: Wang LL ( Key Lab of Colloid and Interface Chemistry, Ministry of Education, School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, PR China.)
Abstract	Magnetic coupling interactions of a $Mn^{III}_{4}$ system are investigated by calculations based on density functional theory combined with a broken-symmetry approach (DFT-BS). Three different interactions including ferromagnetic and antiferromagnetic coupling are concomitant in this complex. This magnetic phenomenon of the complex is due to the different bridging angles between the Mn( III) centers in the three different models and the orbital complementarity of the μ-pzbg and $μ-OCH_{3}$ bridging ligands, which is proven by the analyses of the molecular orbitals. According to the analyses of the magneto-structural correlation, it is revealed that the magnetic coupling interaction switches from ferromagnetic to antiferromagnetic at the point of the bridging angle Mn $–(μ-OCH_{3})–$ Mn = 99°, which is equal to the value in the origin crystal. Significant correlation between the magnetic properties and the component of the d orbitals in these systems shows that the larger contribution of the $d_{z2}$ orbital corresponds to the larger ferromagnetic coupling interaction. These results should provide a means to control the magnetic coupling of the polynuclear Mn systems, which is instructive for the design of new molecular magnetic materials.
ISSN	14779226
Issue Number	42
Volume Number	39
e-ISSN	13645447
Journal	Dalton Trans.
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2010-11-14
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Magnetics Manganese Chemistry Organometallic Compounds Ligands Models, Molecular Molecular Conformation Quantum Theory Journal Article Research Support, Non-U.S. Gov't
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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