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.
Highlights
Polyhedral borane and heteroborane clusters are known for the presence of delocalized electron-deficient bonding [1,2] and characterized by forming three-center, two-electron (3c-2e) bonds.This bonding is quite different from organic chemistry that is dominated by classical two-center two-electron (2c-2e) bonds
The trigonal faces of boranes and carboranes are assembled to create three-dimensional shapes such as icosahedron and bicapped-square antiprism [2] appearing in closo systems
Relatively little progress has so far been made in the understanding of the reaction mechanisms of boron hydrides and carboranes of various molecular shapes [4,5,6]
Summary
Polyhedral borane and heteroborane clusters are known for the presence of delocalized electron-deficient bonding [1,2] and characterized by forming three-center, two-electron (3c-2e) bonds. This bonding is quite different from organic chemistry that is dominated by classical two-center two-electron (2c-2e) bonds. In contrast to well-understood reaction mechanisms in organic chemistry, those in boron cluster chemistry can be very complex because there are very small energy differences between many intermediates and transition states. Relatively little progress has so far been made in the understanding of the reaction mechanisms of boron hydrides and carboranes of various molecular shapes [4,5,6]. The reaction pathways associated with ten-vertex closo carboranes, for instance closo-1,2-C2 B8 H10 (see Scheme 1), have not yet been explored
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