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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 7
BKCSDE 33(7)
July 20, 2012 

Influence of [VO4]3− Bridges on Magnetic Coupling in Ba2V3O9 Studied by Molecular Orbital Calculations
Dae-Bok Kang
Vanadyl vanadate, Magnetic coupling, Extended Hückel calculations
A molecular orbital study is presented of the magnetic coupling in the one-dimensional vanadium oxide Ba2V3O9 with a bridge formed by two different types of VO4 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 VO6 octahedra. The second type of V(2) tetrahedra does not provide a noticeable contribution to the magnetic coupling due to the orbital countercomplementarity of the bridging ligand.
2341 - 2344
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