Loading…
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...
Saved in:
Published in: | Dalton transactions : an international journal of inorganic chemistry 2021-06, Vol.50 (25), p.8704-8710 |
---|---|
Main Authors: | , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
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 |