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A computational study of the spin-crossover behavior in the family [(Cp R ) 2 Mn] (R = Me, i Pr,  Bu) is presented. Using the OPBE functional, the different electronic and steric effects over the metal's ligand field are studied, and trends in the spin-crossover-temperature (T 1/2 ) behavior are presented in terms of the cyclopentadienyl (Cp) ligand functionalization. Our calculations outlined a delicate balance between both electronic and steric effects. While an increase in the number of electron-donating groups increases the spin-crossover temperature (T 1/2 ) to the point that the transition is suppressed and only the low-spin state is observed, steric effects play an opposite role, increasing the distance between the Cp rings, which in turns shifts T 1/2 o lower values, eventually stabilizing the high-spin state. Both effects can be rationalized by exploring the electronic structure of such systems in terms of the relevant d-based molecular orbitals.

Electronic and Steric Control of the Spin-Crossover Behavior in [(CpR)2Mn] Manganocenes

Electronic and Steric Control of the Spin-Crossover Behavior in [(Cp^R)₂Mn] Manganocenes