Development of MagSaki Software for Magnetic Analysis of Dinuclear High-spin Cobalt(II) Complexes in an Axially Distorted Octahedral Field

Abstract

MagSaki software was developed for the magnetic analysis of dinuclear high-spin cobalt(II) complexes. This software performs magnetic analysis to determine magnetic parameters using several types of theoretical calculations, such as the following: (1) a mononuclear complex in an isotropic octahedral field, (2) a mononuclear complex in an axially distorted octahedral field, (3) a dinuclear complex in an isotropic octahedral field, (4) a dinuclear complex in an axially distorted octahedral field and (5) a mono- and dinuclear complex in an isotropic tetrahedral field. The calculation for the axially distorted dinuclear case is based specifically on a new theoretical method that we reported, and the MagSaki software is the first of its kind that evaluates the exchange couping in an axially distorted octahedral field.