Please use this identifier to cite or link to this item:
Title: Electronic and steric control of the spin-crossover behavior in [(Cp-R)(2)Mn] manganocenes
Author: Cirera Fernández, Jordi
Ruiz Sabín, Eliseo
Keywords: Ferro
Issue Date: 15-Jan-2018
Publisher: American Chemical Society
Abstract: 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.
Note: Versió postprint del document publicat a:
It is part of: Inorganic Chemistry, 2018, vol. 57, num. 2, p. 702-709
Related resource:
ISSN: 0020-1669
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

Files in This Item:
File Description SizeFormat 
679218.pdf509.21 kBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.