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http://dx.doi.org/10.5012/bkcs.2012.33.7.2341

Influence of [VO4]3- Bridges on Magnetic Coupling in Ba2V3O9 Studied by Molecular Orbital Calculations  

Kang, Dae-Bok (Department of Chemistry, Kyungsung University)
Publication Information
Bulletin of the Korean Chemical Society / v.33, no.7, 2012 , pp. 2341-2344 More about this Journal
Abstract
A molecular orbital study is presented of the magnetic coupling in the one-dimensional vanadium oxide $Ba_2V_3O_9$ with a bridge formed by two different types of $VO_4$ tetrahedra. The concept of complementary versus counter-complementary effect has been used to explain the structural origin of the magnetic behavior of the compound. Namely, the observed antiferromagnetic coupling is dominated by the orbital complementarity of the V(1) tetrahedra sharing only one oxygen corner with two adjacent $VO_6$ octahedra. The second type of V(2) tetrahedra does not provide a noticeable contribution to the magnetic coupling due to the orbital counter-complementarity of the bridging ligand.
Keywords
Vanadyl vanadate; Magnetic coupling; Extended H?ckel calculations;
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