Gas-Phase Ion Chemistry of Boron Hydride Anions

(π+σ)‐double aromatic and π,σ‐mixed aromatic boron compounds with two electrons delocalized over three centers

“…An ion of this mass was identified in the gas phase, its geometry was computed [31]. NBO analyses for 7u and 8 revealed a 3c-2e-bond (7π) as well as a 3c-2e-σ bond (7σ) between three boron atoms for both of them [29b].…”

Bridging η2‐BO in B2(BO)3− and B3(BO)3− Clusters: Boronyl Analogs of Boranes

“…[1,2] The B 2 H 3 and B 3 H 3 molecules and their anions are among the smallest boranes that possess a 3 cÀ2 e BHB bond. Although a number of theoretical studies have been devoted to these species, [3][4][5] they have remained elusive experimentally. [3,6] The B 2 H 3 À anion was observed in the gas phase and its reactivities studied, but its structure was not characterized.…”

“…Although a number of theoretical studies have been devoted to these species, [3][4][5] they have remained elusive experimentally. [3,6] The B 2 H 3 À anion was observed in the gas phase and its reactivities studied, but its structure was not characterized. [3] A preliminary claim of B 3 H 3 was later disputed to be more properly classed as "borohydrates", which contain boron, hydrogen, and oxygen.…”

“…Hence, structure 9 with C s ( 2 A') symmetry is assigned to the true global minimum for B 6 O 3 À , considering the energetic uncertainty of the computational methods. Both B 2 (BO) 3 À (1) and B 3 (BO) 3 À (9) contain one h 2 -BO bridge bonded to the B 2 or B 3 core, respectively, reminiscent of the BHB 3cÀ2e bond (t bond) in boranes, or more specifically those in C 2v B 2 H 3 À (19) [3,4] and C s B 3 H 3 À (20). [5] The structures of 1 and 9 are dictated by the BO groups and they have little structural resemblance to the corresponding bare B 5 À and B 6 À clusters.…”

“…We found that the potential energy surfaces of B 2 (BO) 3 À and B 3 (BO) 3 À are similar to those of their borane analogs. [3][4][5] Interestingly, the bonding and structures of 1 and 9 are relevant to the recently synthesized boron compounds.…”