Reactions of Experimentally Known <i>Closo</i>-C₂B₈H₁₀ with Bases. A Computational Study

Abstract

On the basis of the direct transformations of closo-1,2-C2B8H10 with OH(−) and NH3 to arachno-1,6,9-OC2B8H13(−) and arachno-1,6,9-NC2B8H13, 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-B13H13(2−). Moreover, such a protocol successfully described the formation of arachno-4,5-C2B6H11(−) as the very final product of the first reaction. Analogous experimental transformations of closo-1,6-C2B8H10 and closo-1,10-C2B8H10, although attempted, were not successful. However, their transformations were explored through computations.

Keywords

• carboranes
• DFT
• reaction pathways