Metal–ring interactions in actinide sandwich compounds: A combined normalized elimination of the small component and local vibrational mode study

Małgorzata Z. Makoś; Wenli Zou; Marek Freindorf; Elfi Kraka

doi:10.1080/00268976.2020.1768314

Metal–ring interactions in actinide sandwich compounds: A combined normalized elimination of the small component and local vibrational mode study

Małgorzata Z. Makoś, Wenli Zou, Marek Freindorf, Elfi Kraka

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

The relativistic Hamiltonian Normalised Elimination of the Small Component with atomic unitary transformation (NESCau) was used for the first time to calculate geometries and harmonic vibrational frequencies of actinide sandwich compounds (Formula presented.) (An: Th, Pa, U, Np, Pu; (Formula presented.)). In addition, the Local Vibrational Mode analysis, the Natural Bond Orbital analysis, and the Atoms in Molecules analysis were applied to quantitatively assess the intrinsic strength and the nature of the An-ring interactions. Our results show that actinide sandwich compounds prefer strong covalent interactions between actinide and carbon atoms, similar to those found for homologous ferrocene-type complexes (Formula presented.). The metal centre rather than the ring size plays a key role in the strength of those interactions.

Original language	English
Article number	e1768314
Journal	Molecular Physics
Volume	118
Issue number	19-20
DOIs	https://doi.org/10.1080/00268976.2020.1768314
State	Published - Oct 17 2020
Externally published	Yes

Funding

This work was finally supported by the National Science Foundation [Grant Number CHE 1464906]. At Xi'an, this work was supported by the Double First-Class University Construction Project of Northwest University. The authors thank SMU for providing excellent computational resources.

Funders	Funder number
National Science Foundation	CHE 1464906
Saint Mary’s University
Northwest University
Double First Class University Plan

Keywords

NESCau
actinides
intrinsic bond strength
local mode analysis
sandwich compounds

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10.1080/00268976.2020.1768314

Cite this

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abstract = "The relativistic Hamiltonian Normalised Elimination of the Small Component with atomic unitary transformation (NESCau) was used for the first time to calculate geometries and harmonic vibrational frequencies of actinide sandwich compounds (Formula presented.) (An: Th, Pa, U, Np, Pu; (Formula presented.)). In addition, the Local Vibrational Mode analysis, the Natural Bond Orbital analysis, and the Atoms in Molecules analysis were applied to quantitatively assess the intrinsic strength and the nature of the An-ring interactions. Our results show that actinide sandwich compounds prefer strong covalent interactions between actinide and carbon atoms, similar to those found for homologous ferrocene-type complexes (Formula presented.). The metal centre rather than the ring size plays a key role in the strength of those interactions.",

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AU - Freindorf, Marek

AU - Kraka, Elfi

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Metal–ring interactions in actinide sandwich compounds: A combined normalized elimination of the small component and local vibrational mode study

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Keywords

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