  We investigate how the ligand substitution affects the intra-molecular spin
exchange interactions, studying a prototypal family of single-molecule magnets
comprising dodecanuclear cluster molecules [Mn12O12(COOR)16]. We identify a
simple scheme based on accumulated Pauling electronegativity numbers (a.e.n.)
of the carboxylate ligand groups (R). The redistribution of the electron
density, controlled by a.e.n. of a ligand, changes the degree of hybridization
between 3d electrons of manganese and 2p electrons of oxygen atoms, thus
changing the exchange interactions. This scheme, despite its conceptual
simplicity, provides a strong correlation with the exchange energies associated
with carboxylate bridges, and is confirmed by the electronic structure
calculations taking into account the Coulomb correlations in magnetic
molecules.
