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Controlling the spin-crossover behavior of the [Cr(indenyl) 2 ] family via ligand functionalization

In this work, a computational method to study the spin-crossover (SCO) behavior of the [Cr( n-Me indenyl) 2 ] family was carried out. Using the TPSSh/Def2TZVP method with the GD3BJ dispersion correction scheme, we computed the thermochemistry and transition temperatures ( T 1/2 ) for all members of...

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Published in:Dalton transactions : an international journal of inorganic chemistry 2021-06, Vol.50 (25), p.8704-8710
Main Authors: Navarro, Laia, Rodriguez, Fileto, Cirera, Jordi
Format: Article
Language:English
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Summary:In this work, a computational method to study the spin-crossover (SCO) behavior of the [Cr( n-Me indenyl) 2 ] family was carried out. Using the TPSSh/Def2TZVP method with the GD3BJ dispersion correction scheme, we computed the thermochemistry and transition temperatures ( T 1/2 ) 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-Me indenyl) 2 ] family.
ISSN:1477-9226
1477-9234
DOI:10.1039/d1dt00481f