Fine-tuning of the spin-crossover properties of Fe(iii) complexes via ligand design

Abstract

Exploring the chemical space of a given ligand aiming to modulate its ligand field strength is a versatile strategy for the fine-tuning of physical properties such as the transition temperature...

A combined theoretical and experimental approach to determine the right choice of co-ligand to impart spin crossover in Fe(ii) complexes based on 1,3,4-oxadiazole ligands

“…36 It was mentioned that the reduction in the percentage of HF exchange in hybrid functional would help in attaining the exact ground state as well as the reasonable HS–LS energy gap; especially the B3LYP* (15%) is found to be an excellent one in predicting the SCO behaviour. 39–41…”

“…35 The computed transition temperature ( T 1/2 ) of 166K and 164 K for complexes C3 and C6 , respectively are in good agreement with the experimentally determined T 1/2 value of 165 K and 194 K. These results further support that the B3LYP* is a useful functional in determining the SCO behaviour. 38–41…”

A mononuclear Fe(iii) complex showing thermally induced spin crossover and slow magnetic relaxation with reciprocating thermal behaviour

“…4–14 Currently, studies are oriented towards understanding the tuning processes of SCO as well as the implementation of these molecular switches in optical waveguides. 15–20 The spin crossover can be viewed as a unimolecular reaction between the low-spin (LS) species and the high-spin (HS) counterpart, e.g. between S = 1/2 and S = 5/2 for Fe( iii ) complexes.…”