A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes.

ABSTRACT: Spin-crossover (SCO) materials have for more than 30 years stood out for their vast application potential in memory, sensing and display devices. To reach magnetic multistability conditions, the high-spin (HS) and low-spin (LS) states have to be carefully balanced by ligand field stabilization and spin-pairing energies. Both effects could be effectively modelled by electronic structure theory, if the description would be accurate enough to describe these concurrent influences to within a few kJ/mol. Such a milestone would allow for the in silico-driven development of SCO complexes. However, so far, the ab initio simulation of such systems has been dominated by general gradient approximation density functional calculations. The latter can only provide the right answer for the wrong reasons,

SUBMITTER: Romer A 

PROVIDER: S-EPMC7664392 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature