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Ten-vertex closo-carboranes react with “wet” fluoride: A direct closo-to-arachno transformation as a result of a hydride transfer
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SYSNO ASEP 0557514 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Ten-vertex closo-carboranes react with “wet” fluoride: A direct closo-to-arachno transformation as a result of a hydride transfer Tvůrce(i) Holub, Josef (UACH-T) SAI, RID, ORCID
Bakardjiev, Mario (UACH-T) SAI, RID
McKee, M.L. (US)
Hnyk, Drahomír (UACH-T) SAI, RID, ORCIDCelkový počet autorů 4 Číslo článku 121000 Zdroj.dok. Inorganica chimica acta. - : Elsevier - ISSN 0020-1693
Roč. 538, AUG (2022)Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova Carboranes ; DFT ; Dismantling ; Reaction pathway Vědní obor RIV CA - Anorganická chemie Obor OECD Inorganic and nuclear chemistry CEP GA19-17156S GA ČR - Grantová agentura ČR Způsob publikování Omezený přístup Institucionální podpora UACH-T - RVO:61388980 UT WOS 000800304200009 EID SCOPUS 85129749588 DOI 10.1016/j.ica.2022.121000 Anotace On the basis of the experimentally observable transformation of closo-1,6-C2B8H10 to arachno-4,6-C2B7H12− with NBu4F, the DFT computational protocol has been used to examine the corresponding reaction pathway. Therefore, this work is a joint synthetic/computational attempt to describe the formation of such a 9-vertex arachno cluster. Analogous experimental transformations of closo-1,2-C2B8H10 and closo-1,10-C2B8H10 have been attempted and the corresponding arachno clusters have been afforded only computationally as the results of energetically demanding processes. For comparison, the identical reaction of icosahedral carboranes provided the fluoroborate anions BF4− and BHxF4−x− (x = 1–3) similarly as in the course of the reactions under scrutiny, but in the case of the 1,2- and 1,10-isomers as the only detectable products. The negative charge of the arachno-4,6-C2B7H12− product with respect to the neutral arachno-4,6-C2B7H13 is caused by a CH group instead of two CH2, detected for the latter. Pracoviště Ústav anorganické chemie Kontakt Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Rok sběru 2023 Elektronická adresa https://doi.org/10.1016/j.ica.2022.121000
Počet záznamů: 1