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Stable anions can prospectively be used as electrolytes in lithium\u2010 and sodium\u2010ion batteries (LIBs and NIBs, respectively). This study investigates the stability of polycyanated benzo\u2010fused tricyclic[10]annulene anion and polycyanated tricyclic[10]annulene anion and discusses their potential as halogen\u2010free electrolytes in LIBs and NIBs using density functional theory calculations. The calculated energy for binding of an electron to the polycyanated Rees hydrocarbon anions in the gas phase is larger than that of recently developed, efficient, halogen\u2010free electrolytes. The binding energy of Li<jats:sup>+<\/jats:sup> and Na<jats:sup>+<\/jats:sup> with the polycyanated Rees hydrocarbon anions is smaller than that of the electrolyte B<jats:sub>12<\/jats:sub>H<jats:sub>12<\/jats:sub><jats:sup>2\u2212<\/jats:sup>, as well as the currently used electrolytes, but is comparable to that of the electrolytes B<jats:sub>12<\/jats:sub>(CN)<jats:sub>12<\/jats:sub><jats:sup>2\u2212<\/jats:sup> and CB<jats:sub>11<\/jats:sub>(CN)<jats:sub>12<\/jats:sub><jats:sup>2\u2212<\/jats:sup>. The present calculations suggest that polycyanated Rees hydrocarbon anions can be used as halogen\u2010free electrolytes in LIBs and NIBs. This study paves the way for the synthesis of stable anions derived from organic superacids with potential applications as halogen\u2010free electrolytes in metal\u2010ion batteries.<\/jats:p>","DOI":"10.1002\/cphc.202401109","type":"journal-article","created":{"date-parts":[[2025,3,24]],"date-time":"2025-03-24T14:37:41Z","timestamp":1742827061000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Evaluations of Highly Stable Derivatives of Polycyanated Tricyclic[10]annulene Anions as Efficient Halogen\u2010Free Electrolyte for Lithium\u2010 and Sodium\u2010Ion Batteries"],"prefix":"10.1002","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5472-7542","authenticated-orcid":false,"given":"Mrinal Kanti","family":"Si","sequence":"first","affiliation":[{"name":"Center for Computational Sciences University of Tsukuba  Tsukuba 305\u20108577 Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yuta","family":"Hori","sequence":"additional","affiliation":[{"name":"Center for Computational Sciences University of Tsukuba  Tsukuba 305\u20108577 Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3219-6007","authenticated-orcid":false,"given":"Yasuteru","family":"Shigeta","sequence":"additional","affiliation":[{"name":"Center for Computational Sciences University of Tsukuba  Tsukuba 305\u20108577 Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,4,8]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201408648"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/35104644"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.electacta.2004.01.090"},{"key":"e_1_2_9_5_1","volume-title":"Handbook of Batteries","author":"Ehrlich G. 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