Theoretical investigation of tetrahedral distortion of four-coordinate iron(ii) centres in FePd(CN)4

Susumu Fujii, Ryo Ohtani, Akihide Kuwabara

Research output: Contribution to journalArticlepeer-review

Abstract

The tetrahedral distortion of iron(ii) centres in the cyanide-bridged framework FePd(CN)4was 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.

Original languageEnglish
Pages (from-to)1990-1994
Number of pages5
JournalDalton Transactions
Volume50
Issue number6
DOIs
Publication statusPublished - Feb 14 2021

All Science Journal Classification (ASJC) codes

  • Inorganic Chemistry

Fingerprint Dive into the research topics of 'Theoretical investigation of tetrahedral distortion of four-coordinate iron(ii) centres in FePd(CN)<sub>4</sub>'. Together they form a unique fingerprint.

Cite this