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

Susumu Fujii; Ryo Ohtani; Akihide Kuwabara

doi:10.1039/d0dt04155f

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

Susumu Fujii, Ryo Ohtani, Akihide Kuwabara

Inorganic and Analytical Chemistry

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	1990-1994
Number of pages	5
Journal	Dalton Transactions
Volume	50
Issue number	6
DOIs	https://doi.org/10.1039/d0dt04155f
Publication status	Published - Feb 14 2021

All Science Journal Classification (ASJC) codes

Inorganic Chemistry

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10.1039/d0dt04155f

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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.",

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AU - Fujii, Susumu

AU - Ohtani, Ryo

AU - Kuwabara, Akihide

N1 - Funding Information: This work was supported by the JSPS Grant-in-Aid for Young Scientists JP18K14245 and JSPS Grant-in-Aid for Scientific Research on Innovative Areas, Mixed Anion, JP19H04701, JP17H05485 and JP16H06440. Publisher Copyright: © The Royal Society of Chemistry 2021. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

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Y1 - 2021/2/14

N2 - 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.

AB - 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.

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

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