Reactions of experimentally known closo-C2B8H10 with bases. A computational study

0533158 - ÚACH 2021 RIV CH eng J - Journal Article
Holub, Josef - Fanfrlík, Jindřich - McKee, M.L. - Hnyk, Drahomír
Reactions of experimentally known closo-C2B8H10 with bases. A computational study.
Crystals. Roč. 10, č. 10 (2020), č. článku 896. ISSN 2073-4352. E-ISSN 2073-4352
R&D Projects: GA ČR(CZ) GA19-17156S
Institutional support: RVO:61388980 ; RVO:61388963
Keywords : Carboranes * DFT * Reaction pathways
OECD category: Inorganic and nuclear chemistry; Physical chemistry (UOCHB-X)
Impact factor: 2.589, year: 2020
Method of publishing: Open access

On the basis of the direct transformations of closo-1,2-C2 B8 H10 with OH(−) and NH3 to arachno-1,6,9-OC2 B8 H(−)13 and arachno-1,6,9-NC2 B8 H13, respectively, which were experimentally observed, the DFT computational protocol was used to examine the corresponding reaction pathways. This work is thus a computational attempt to describe the formations of 11-vertex arachno clusters that are formally derived from the hypothetical closo-B13 H(2−)13. Moreover, such a protocol successfully described the formation of arachno-4,5-C2 B6 H(−)11 as the very final product of the first reaction. Analogous experimental transformations of closo-1,6-C2 B8 H10 and closo-1,10-C2 B8 H10, although attempted, were not successful. However, their transformations were explored through computations.
Permanent Link: http://hdl.handle.net/11104/0311630