Journal article
Samarium Diiodide Acting on Acetone-Modeling Single Electron Transfer Energetics in Solution
Molecules (Basel, Switzerland), Vol.27(24), p.8673
12/01/2022
DOI: 10.3390/molecules27248673
PMCID: PMC9781745
PMID: 36557814
Abstract
Samarium diiodide is a versatile single electron transfer (SET) agent with various applications in organic chemistry. Lewis structures regularly insinuate the existence of a ketyl radical when samarium diiodide binds a carbonyl group. The study presented here investigates this electron transfer by the means of computational chemistry. All electron CASPT2 calculations with the inclusion of scalar relativistic effects predict an endotherm electron transfer from samarium diiodide to acetone. Energies calculated with the PBE0-D3(BJ) functional and a small core pseudopotential are in good agreement with CASPT2. The calculations confirm the experimentally measured increase of the samarium diiodide reduction potential through the addition of hexamethylphosphoramide also known as HMPA.
Details
- Title: Subtitle
- Samarium Diiodide Acting on Acetone-Modeling Single Electron Transfer Energetics in Solution
- Creators
- Luca Steiner - Graz University of TechnologyAndreas J Achazi - University of GiessenBess Vlaisavljevich - University of South DakotaPere Miro - University of South DakotaBeate Paulus - Freie Universität BerlinAnne-Marie Kelterer - Graz University of Technology
- Resource Type
- Journal article
- Publication Details
- Molecules (Basel, Switzerland), Vol.27(24), p.8673
- DOI
- 10.3390/molecules27248673
- PMID
- 36557814
- PMCID
- PMC9781745
- ISSN
- 1420-3049
- eISSN
- 1420-3049
- Language
- English
- Date published
- 12/01/2022
- Academic Unit
- Chemistry
- Record Identifier
- 9984618505802771
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