{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,14]],"date-time":"2025-12-14T16:15:39Z","timestamp":1765728939605,"version":"build-2065373602"},"reference-count":67,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2025,1,25]],"date-time":"2025-01-25T00:00:00Z","timestamp":1737763200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministry of Science and Higher Education of the Russian Federation","award":["021342-2-000"],"award-info":[{"award-number":["021342-2-000"]}]},{"name":"RUDN University Scientific Projects","award":["021342-2-000"],"award-info":[{"award-number":["021342-2-000"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>This paper reports on a theoretical investigation of the bond dissociation energies of B\u2013H and B\u2013F interactions of closo-borate anions [BnHn\u22121X]2\u2212 (n = 6, 10 and 12; X = H and F), in which homolytic and heterolytic bond breaking cases were considered, and the main trends in bond dissociation energy values were analysed. The wB97X-D3\/TZVPP level of theory was applied for geometry optimisation of the molecular species under consideration. DLPNO-CCSDT\/CBS single-point calculations were made to ensure an accurate estimation of the target systems\u2019 electronic energy. The correlations between the value of the bond dissociation energy and variables such as electron density descriptors of B\u2013H and B\u2013F interactions and frontier orbital energies (HOMO, SOMO and LUMO) were established.<\/jats:p>","DOI":"10.3390\/computation13020028","type":"journal-article","created":{"date-parts":[[2025,1,27]],"date-time":"2025-01-27T06:39:51Z","timestamp":1737959991000},"page":"28","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Theoretical Investigation of Bond Dissociation Energies of exo-Polyhedral B\u2013H and B\u2013F Bonds of closo-Borate Anions [BnHn\u22121X]2\u2212 (n = 6, 10, 12; X = H, F)"],"prefix":"10.3390","volume":"13","author":[{"given":"Ilya N.","family":"Klyukin","sequence":"first","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr. 31, 117907 Moscow, Russia"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-5373-4035","authenticated-orcid":false,"given":"Anastasia V.","family":"Kolbunova","sequence":"additional","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr. 31, 117907 Moscow, Russia"},{"name":"Phystech School of Electronics, Photonics and Molecular Physics, Moscow Institute of Physics and Technology (National Research University), Institutskiy Per. 9, 141700 Dolgoprudny, Moscow Region, Russia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9913-5324","authenticated-orcid":false,"given":"Alexander S.","family":"Novikov","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, Saint Petersburg State University, Universitetskaya Nab. 7-9, 199034 Saint Petersburg, Russia"},{"name":"Research Institute of Chemistry, Peoples\u2019 Friendship University of Russia (RUDN University), Miklukho-Maklaya St. 6, 117198 Moscow, Russia"},{"name":"Infochemistry Scientific Center, ITMO University, Kronverksky Pr., 49, bldg A, 197101 Saint Petersburg, Russia"},{"name":"Chemistry Department, Faculty of Engineering and Natural Sciences, Istinye University, Ayaza\u011fa Mah., Azerbaycan Cad. (Vadistanbul 4A Blok), 34396 Sar\u0131yer, Turkey"}]},{"given":"Konstantin Yu.","family":"Zhizhin","sequence":"additional","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr. 31, 117907 Moscow, Russia"}]},{"given":"Nikolay T.","family":"Kuznetsov","sequence":"additional","affiliation":[{"name":"Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii Pr. 31, 117907 Moscow, Russia"}]}],"member":"1968","published-online":{"date-parts":[[2025,1,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2872","DOI":"10.1063\/1.1733113","article-title":"Boron Hydrides: LCAO\u2014MO and Resonance Studies","volume":"37","author":"Hoffmann","year":"1962","journal-title":"J. Chem. 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