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The cluster was found to be stable towards dissociation into different fragments. The spin density was found to be localized solely on the three boron atoms in the molecular plane. This spin avoided \u03c3\u2010\u03c3 diradical character leads to the extension of the coordination number to yield a neutral B<jats:sub>3<\/jats:sub>Li<jats:sub>3<\/jats:sub>H<jats:sub>3<\/jats:sub> and a cationic B<jats:sub>3<\/jats:sub>Li<jats:sub>3<\/jats:sub>H<jats:sub>3<\/jats:sub><jats:sup>+<\/jats:sup> cluster with three planar pentacoordinate boron centres in their global minimum structures. The planar geometry of the aninonic B<jats:sub>3<\/jats:sub>Li<jats:sub>3<\/jats:sub>H<jats:sub>3<\/jats:sub><jats:sup>\u2212<\/jats:sup> cluster is slightly higher in energy. The planar global clusters were found to maintain planarity in their ligand protected benzene bound complexes, B<jats:sub>3<\/jats:sub>Li<jats:sub>3<\/jats:sub>(Bz)<jats:sub>3<\/jats:sub>, B<jats:sub>3<\/jats:sub>Li<jats:sub>3<\/jats:sub>H<jats:sub>3<\/jats:sub>(Bz)<jats:sub>3<\/jats:sub> and B<jats:sub>3<\/jats:sub>Li<jats:sub>3<\/jats:sub>H<jats:sub>3<\/jats:sub>(Bz)<jats:sub>3<\/jats:sub><jats:sup>+<\/jats:sup> with high ligand dissociation energies offering candidature for experimental detection.<\/jats:p>","DOI":"10.1002\/cphc.202300101","type":"journal-article","created":{"date-parts":[[2023,7,6]],"date-time":"2023-07-06T06:30:04Z","timestamp":1688625004000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Rare Spin Avoided \u03c3\u2010\u03c3 Diradical Planar Tetracoordinate Boron Cluster: A Proto\u2010Star for Planar Pentacoordination"],"prefix":"10.1002","volume":"24","author":[{"given":"Namrata","family":"Gohain","sequence":"first","affiliation":[{"name":"Advanced Computational Chemistry Centre Cotton University  Panbazar Guwahati Assam INDIA- 781001"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abhik","family":"Bordoloi","sequence":"additional","affiliation":[{"name":"Advanced Computational Chemistry Centre Cotton University  Panbazar Guwahati Assam INDIA- 781001"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Amlan J.","family":"Kalita","sequence":"additional","affiliation":[{"name":"Advanced Computational Chemistry Centre Cotton University  Panbazar Guwahati Assam INDIA- 781001"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4370-8108","authenticated-orcid":false,"given":"Ankur K.","family":"Guha","sequence":"additional","affiliation":[{"name":"Advanced Computational Chemistry Centre Cotton University  Panbazar 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