THE ELECTRONIC-STRUCTURE AND THE MOSSBAUER-SPECTRA PARAMETERS OF IRONTRANS-DIOXIMATES

Quantum chemical calculations of the electronic structure and the Moss bauer spectra parameters of iron trans-dioximates [Fe(DmgH)(2)L(2)](n) , where n = 0, +1; L = PPh(3), PEt(2)Ph, Py, Im, CNC6H11, were perform ed. The calculated values are in agreement with the experimental data. The character of the quadrupole splitting change in the diamagnetic f erro-dioximates correlates with the electron-donor properties of the t rans-ligands. The results of calculations testify in favor of (dxy)(1) (d pi)(4) electronic configuration of the Fe(III) ion.