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Article

Configurational Isomerism in Bimetallic Decametalates

by
Aleksandar Kondinski
Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, UK
Materials 2024, 17(14), 3624; https://doi.org/10.3390/ma17143624
Submission received: 17 June 2024 / Revised: 19 July 2024 / Accepted: 20 July 2024 / Published: 22 July 2024
(This article belongs to the Special Issue From Molecular to Supramolecular Materials)

Abstract

In this work, we report on the development of a computational algorithm that explores the configurational isomer space of bimetallic decametalates with general formula MxM10xO28q. For x being a natural number in the range of 0 to 10, the algorithm identifies 318 unique configurational isomers. The algorithm is used to generate mixed molybdenum(VI)–vanadium(V) systems MoxV10xO288 for x=0,1,2, and 3 that are of experimental relevance. The application of the density functional theory (DFT) effectively predicts stability trends that correspond well with empirical observations. In dimolybdenum-substituted decavanadate systems, we discover that a two-electron reduction preferentially stabilizes a configurational isomer due to the formation of metal–metal bonding. The particular polyoxometalate structure is of interest for further experimental studies.
Keywords: polyoxometalates; density functional theory; isomerism; metal–metal bonds polyoxometalates; density functional theory; isomerism; metal–metal bonds

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MDPI and ACS Style

Kondinski, A. Configurational Isomerism in Bimetallic Decametalates. Materials 2024, 17, 3624. https://doi.org/10.3390/ma17143624

AMA Style

Kondinski A. Configurational Isomerism in Bimetallic Decametalates. Materials. 2024; 17(14):3624. https://doi.org/10.3390/ma17143624

Chicago/Turabian Style

Kondinski, Aleksandar. 2024. "Configurational Isomerism in Bimetallic Decametalates" Materials 17, no. 14: 3624. https://doi.org/10.3390/ma17143624

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