Role of -SF5 Groups in Modulating the Stability and Energy Characteristics of Fluorinated Molecules
Role of -SF5 Groups in Modulating the Stability and Energy Characteristics of Fluorinated Molecules
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Basel: MDPI AG
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English
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Basel: MDPI AG
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In this paper, we present our investigations into the detonation performance and stability variations caused by replacing the -CF3 or -OCF3 group with -SF5. The widely applied DFT B3LYP/cc-pVTZ approach was employed to evaluate the HOMO–LUMO gap, cohesive energy, chemical hardness, and electronegativity. Based on these parameters, we predict the ch...
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Role of -SF5 Groups in Modulating the Stability and Energy Characteristics of Fluorinated Molecules
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TN_cdi_doaj_primary_oai_doaj_org_article_a033ebae8254449789344f44440395d1
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_a033ebae8254449789344f44440395d1
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ISSN
1996-1073
E-ISSN
1996-1073
DOI
10.3390/en18071841
