Theoretical investigation of tetrahedral distortion of four-coordinate iron(II) centres in FePd(CN)4.
Dalton Trans
; 50(6): 1990-1994, 2021 Feb 16.
Article
em En
| MEDLINE
| ID: mdl-33491690
ABSTRACT
The tetrahedral distortion of iron(ii) centres in the cyanide-bridged framework FePd(CN)4 was recently demonstrated experimentally. Here, we theoretically confirmed the electronically driven tetrahedral distortion of iron(ii) by comparing the density of states and total energies of FePd(CN)4 (d6) and ZnPd(CN)4 (d10). The calculation results suggested that a Jahn-Teller-like effect is caused on the tetrahedral geometry by the electronic effect of unequally occupied non-bonding 3d orbitals in the corresponding structure.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2021
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Article