Number of the records: 1
Ten-vertex closo-carboranes react with “wet” fluoride: A direct closo-to-arachno transformation as a result of a hydride transfer
- 1.
SYSNO ASEP 0557514 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ten-vertex closo-carboranes react with “wet” fluoride: A direct closo-to-arachno transformation as a result of a hydride transfer Author(s) Holub, Josef (UACH-T) SAI, RID, ORCID
Bakardjiev, Mario (UACH-T) SAI, RID
McKee, M.L. (US)
Hnyk, Drahomír (UACH-T) SAI, RID, ORCIDNumber of authors 4 Article number 121000 Source Title Inorganica chimica acta. - : Elsevier - ISSN 0020-1693
Roč. 538, AUG (2022)Number of pages 6 s. Language eng - English Country NL - Netherlands Keywords Carboranes ; DFT ; Dismantling ; Reaction pathway Subject RIV CA - Inorganic Chemistry OECD category Inorganic and nuclear chemistry R&D Projects GA19-17156S GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support UACH-T - RVO:61388980 UT WOS 000800304200009 EID SCOPUS 85129749588 DOI 10.1016/j.ica.2022.121000 Annotation 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. Workplace Institute of Inorganic Chemistry Contact Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Year of Publishing 2023 Electronic address https://doi.org/10.1016/j.ica.2022.121000
Number of the records: 1