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- Title
HCF4−n(SO3)n (n=1–4): Designing new series of organic superacids.
- Authors
Tripathi, Jitendra Kumar; Misra, Neeraj; Srivastava, Ambrish Kumar
- Abstract
Superacids are systems that exhibit higher acidity compared to extremely strong mineral acid, i.e. 100% pure sulphuric acid (H2SO4). They can be designed by the protonation of appropriate superhalogen anions. Superhalogens possess higher electron affinity (EA) than halogens. Most recent examples include CF 4 − n ( SO 3) n , which behave as superhalogens for n = 1 − 4. In this work, we studied the protonation of CF 4 − n ( SO 3) n − using density functional theory calculations at the B3LYP/6-311 + + G (d , p) level. The Gibbs' free energies of deprotonation (Δ G acid ) values of the resulting protonated complexes, HCF 4 − n ( SO 3) n for n = 1 –4; are either lower or nearly equivalent to that of H2SO4 (Δ G acid = 3 0 2. 2 kcal/mol). This suggests that all these protonated complexes exhibit superacidic behavior. Notably, the HC ( SO 3) 4 compound undergoes significant structural relaxation, leading to a remarkably less Δ G acid value. Our findings should enrich the literature with a new series of superacids and motivate further studies to explore novel organic superacids.
- Subjects
SUPERACIDS; PROTON transfer reactions; ELECTRON affinity; SULFURIC acid; DENSITY functional theory
- Publication
Modern Physics Letters B, 2024, Vol 38, Issue 21, p1
- ISSN
0217-9849
- Publication type
Article
- DOI
10.1142/S021798492342006X