AB INITIO ANALYSIS OF EXCHANGE INTERACTIONS IN [V2O(BIPY)4CL2]2+ COMPLEX

Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry

Ivan Ogurtsov¹  Andrei Tihonovschi¹ 

[1] Institute of Chemistry, Academy of Sciences of Moldova, Republic of Moldova;

关键词: binuclear vanadium complex;    binuclear μ-oxo-bridged complex;    exchange interactions;    magnetic properties;    theoretical ab initio study;   

DOI  :  

来源: DOAJ

【 摘 要 】

The ground state was calculated to be a quintet, which means a ferromagnetic interaction between centers. The orbitals participating in exchange interaction according to ROHF+CI calculations are two molecular orbitals consisting of vanadium d-orbitals and two molecular orbitals with main contributions from p-orbitals of bipyridine ligands perpendicular to V-V axis, vanadium d- and p-orbitals and μ-oxygen p-orbital. Calculated energy values of the multielectronic states are placed in accordance with Lande rule. The value of magnetic moment at 293K calculated for the complex in vacuum taking into consideration the Boltzmann distribution and the energies of the excited states is 3.95BM which is in accordance with experimental value of 3.99BM (for complex in acetone).

【 授权许可】

Unknown