The Reactivity of Haloalkanes on Superatomic Niobium Clusters: Demethylation versus Dehydrogenation.

Authors

Demiao Ma, Xin Lei, Jianglu Yuan, Klavs Hansen, Zhixun Luo

Published in

Chemphyschem : a European journal of chemical physics and physical chemistry. Volume 27. Issue 18. Pages e70573. Sep 28, 2026.

Abstract

The catalytic cleavage of C-H and C-X (X = Cl, Br, I) bonds in alkanes and their halides over transition metals has drawn considerable attention due to the broad applicability in synthesizing commodity and fine chemicals. However, the dynamic reaction mechanisms of halomethanes on nanometals are still not fully understood. In this study, we report a comprehensive study into the gas-phase reactivity of niobium clusters Nb_n ^- (n = 5-50) with haloalkanes CH₃X (X = Cl, Br, I). These anionic clusters react vigorously with haloalkanes via an efficient demethylation pathway, yielding predominantly niobium-halide products Nb_nX_m ^-, and the reactions of CH₃I allow for both demethylation and dehydrogenation. Thermodynamic and kinetic analyses elucidate the reaction mechanisms and clarify how halogen substituents influence cluster-mediated reactivity. This work provides a solid foundation for the rational design of niobium-based catalysts constructed from superatom frameworks.

PMID:
42785925
Bibliographic data and abstract were imported from PubMed on 25 Sep 2026.

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