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Electronic and steric control of the spin-crossover behavior in [(Cp-R)(2)Mn] manganocenes
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A computational study of the spin-crossover behavior in the family [(Cp-R)(2)Mn] (R = Me, Pr-i, Bu-t) 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 to 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.
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CIRERA FERNÁNDEZ, Jordi, RUIZ SABÍN, Eliseo. Electronic and steric control of the spin-crossover behavior in [(Cp-R)(2)Mn] manganocenes. _Inorganic Chemistry_. 2018. Vol. 57, núm. 2, pàgs. 702-709. [consulta: 10 de febrer de 2026]. ISSN: 0020-1669. [Disponible a: https://hdl.handle.net/2445/154698]