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

Susumu Fujii, Ryo Ohtani, Akihide Kuwabara

研究成果: ジャーナルへの寄稿学術誌査読

1 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)1990-1994
ページ数5
ジャーナルDalton Transactions
50
6
DOI
出版ステータス出版済み - 2月 14 2021

!!!All Science Journal Classification (ASJC) codes

  • 無機化学

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