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https://elib.bsu.by/handle/123456789/261549| Title: | Superhalogen and Superacid |
| Authors: | Kulsha, A.V. Sharapa, D.I. |
| Keywords: | ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Химия |
| Issue Date: | 2019 |
| Publisher: | John Wiley and Sons Inc |
| Citation: | J Comput Chem 2019;40(26):2293-2300. |
| Abstract: | A superhalogen F@C20(CN)20 and a corresponding Brønsted superacid were designed and investigated on DFT and DLPNO-CCSD(T) levels of theory. Calculated compounds have outstanding electron affinity and deprotonation energy, respectively. We consider superacid H[F@C20(CN)20] to be able to protonate molecular nitrogen. The stability of these structures is discussed, while some of the previous predictions concerning neutral Brønsted superacids of record strength are doubted. |
| URI: | https://elib.bsu.by/handle/123456789/261549 |
| DOI: | 10.1002/jcc.26007 |
| Scopus: | 85068218251 |
| Sponsorship: | Deutsche Forschungsgemeinschaft (DFG),DFG-SFB 953. D.I.S. would like to thank Deutsche Forschungsgemeinschaft (DFG-SFB 953 ?Synthetic Carbon Allotropes?). The manuscript was written through the contributions of both authors. Both authors have given approval to the final version of the manuscript. Both authors contributed equally (computations by D.I.S., design by A.V.K.). |
| Appears in Collections: | Статьи химического факультета |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 1806.06969.pdf | 1,13 MB | Adobe PDF | View/Open |
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