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Updated: Oct 31, 2025
Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
Published on: July 4, 2016
Controlling the spin-crossover behavior of the [Cr(indenyl)2] family via ligand functionalization
Laia Navarro1, Fileto Rodriguez1, Jordi Cirera1
1Departament de Química Inorgànica i Orgànica, Secció d'Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, 08028 Barcelona, Spain. jordi.cirera@qi.ub.es.
Abstract:
In this work, a computational method to study the spin-crossover (SCO) behavior of the [Cr(n-Meindenyl)2] family was carried out. Using the TPSSh/Def2TZVP method with the GD3BJ dispersion correction scheme, we computed the thermochemistry and transition temperatures (T1/2) for all members of this family, which are in excellent agreement with the available experimental data. Moreover, the computed data allow us to build a model that describes the effect of functionalizing the indenyl ligand in different positions on the spin-state energy gap and transition temperature. Our results show that the C4 and C7 positions of the indenyl ligand have a greater effect on tuning the SCO properties of such complexes. The model quantitatively reproduces the DFT calculations, thus providing a powerful tool to analyze and predict the SCO properties in any member of the [Cr(n-Meindenyl)2] family.
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