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Chlorates and perchlorates as potential high-energy materials: chlorate- and perchlorate-substituted methanes

The structures and properties of thirty-three of the thirty-four possible chlorato-Cl-, chlorato-O- and perchlorato-derivatives of methane have been computed using the range-separated hybrid generalized gradient approximation density functional method ωB97X-D with the 6-311+G(2d,p) basis set. These...

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Bibliographische Detailangaben
Veröffentlicht in:Heliyon
Hauptverfasser: McArthur, Amelia G., Zoellner, Robert W.
Format: Artigo
Sprache:Inglês
Veröffentlicht: Elsevier 2019
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6806408/
https://ncbi.nlm.nih.gov/pubmed/31692711
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.heliyon.2019.e02686
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