期刊
DALTON TRANSACTIONS
卷 50, 期 25, 页码 8704-8710出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1dt00481f
关键词
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资金
- Spanish MICINN [RYC2018-024692-I]
- Spanish Structures of Excellence Maria de Maeztu program [MDM-2017-0767]
- PREDOCS-UB 2019 grant (Institut de Quimica Terica i Computacional) [5760700]
In this study, a computational method was used to investigate the spin-crossover behavior of the [Cr((n-Me)indenyl)(2)] family. A model was developed to describe the impact of functionalizing the indenyl ligand at different positions on the spin-state energy gap and transition temperature. The results revealed that the C4 and C7 positions of the indenyl ligand play a significant role in tuning the SCO properties of such complexes.
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.
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