With the aim to better understand the magnetic behavior of 1, the Density Functional Theory (DFT) was applied with the help of ORCA 5.0 computational package to estimate the isotropic exchange among paramagnetic Mn II and Cr III ions. Herein, the proved hybrid functionals PBE0 was utilized and for selected dinuclear molecular motifs derived from the experimental structure, the high-spin (HS) and the brokensymmetry (BS) spin states were calculated. The energy difference of these two states,  = BS -HS, helped to evaluate the exchange coupling among several Mn-Cr pairs. The isotropic exchange parameter J was calculated for spin Hamiltonian defined as H = -J(S1S2) with the help of Ruiz and Yamaguchi 27 formulas