ArticleACS omega2019
Tools for Prescreening the Most Active Sites on Ir and Rh Clusters toward C-H Bond Cleavage of Ethane: NBO Charges and Wiberg Bond Indexes.
Article in ACS omega, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 22 citations in OpenAlex.
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- Sequential Deoxygenation of COInorganic chemistry · 2023Article
- Cation functional group effect on SOFrontiers in chemistry · 2023Article
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Authors and funding
7 authors at 1 institution in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
B3LYP calculations were carried out to study the insertion of iridium (Ir) and rhodium (Rh) clusters into a C-H bond of ethane, which is often the rate-limiting step of the catalytic cycle of oxidative dehydrogenation of ethane. Our previous research on Ir catalysis correlates the diffusivity of the lowest unoccupied molecular orbital of the Ir clusters and the relative activities of the various catalytic sites. The drawback of this research is that the molecular orbital visualization is qualitative rather than quantitative. Therefore, in this study on C-H bond activation by the Ir and Rh clusters, we conducted analyses of natural bond orbital (NBO) charges and Wiberg bond indexes (WBIs), both of which are not only quantitative but also independent of the basis sets. We found strong correlation between the NBO charges, the WBIs, and the relative activities of the various catalytic sites on the Ir and Rh clusters. Analyses of the NBO charges and the WBIs provide a fast and reliable means of prescreening the most active sites on the Ir and Rh clusters and potentially on other similar transition-metal clusters that activate the C-H bonds of ethane and other light alkanes.
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Registered trials
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