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Lookup NU author(s): Dr Erli Lu, Dr Stephen Liddle
This is the authors' accepted manuscript of an article that has been published in its final definitive form by Royal Society of Chemistry, 2019.
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© 2019 The Royal Society of Chemistry.Despite continuing and burgeoning interest in f-block complexes and their bonding chemistry in recent years, investigations of the electronic structures and oxidation states of heterobimetallic complexes, and their bonding features between transition-metals (TMs) and f-elements remain relatively less explored. Here, we report a quantum chemical computational study on the series of TM-actinide and-neodymium complexes [TMAn(L)] and [TMNd(L)] [An = U, Np, Pu; TM = Cr, Mn, Fe; L = {N(o-[NCH2P(CH3)2]C6H4)3}3-] in order to explore periodic trend, generalities and differences in the electronic structure and metal-metal bonding between f-block and d-block elements. Based on the calculations, we find up to five-fold covalent multiple bonding between actinide and transition metal ions, which is in sharp contrast with a single bond between neodymium and transition metals. From a comparative study, a general trend of strength of the An-TM interaction emerges in accordance with the atomic number of the actinide metal, which relates to the nature, energy level, and spatial arrangement of their frontier orbitals. The trend presents a valuable insight for future experimental endeavour searching for isolable complexes with strong and multiple An-TM bonding interactions, especially for the experimentally challenging transuranic elements that require targeted research due to their radioactive nature.
Author(s): Hu S-X, Lu E, Liddle ST
Publication type: Article
Publication status: Published
Journal: Dalton Transactions
Year: 2019
Volume: 48
Issue: 34
Pages: 12867-12879
Print publication date: 14/09/2019
Online publication date: 01/08/2019
Acceptance date: 31/07/2019
Date deposited: 03/10/2019
ISSN (print): 1477-9226
ISSN (electronic): 1477-9234
Publisher: Royal Society of Chemistry
URL: https://doi.org/10.1039/C9DT03086G
DOI: 10.1039/c9dt03086g
PubMed id: 31389454
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