Open AccessAb Initio Analysis of Exchange Interactions in [V2O(BIPY)4CL2]2+ Complex
Author(s) -
I. Ya. Ogurtsov,
Andrei Tihonovschi
Publication year - 2008
Publication title -
chemistry journal of moldova
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.275
H-Index - 5
eISSN - 2345-1688
pISSN - 1857-1727
DOI - 10.19261/cjm.2008.03(1).08
Subject(s) - chemistry , molecular orbital , molecular orbital theory , atomic orbital , ab initio , vanadium , atomic physics , excited state , slater type orbital , computational chemistry , molecular physics , physics , quantum mechanics , molecule , inorganic chemistry , electron , organic chemistry
In this work an ab initio analysis of the binuclear vanadium complex [V2O(bipy)4Cl2]2+ electronic structure is performed. 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).