Protonation as a means of manufacturing light trications: a case study of B 2H 33+

Abstract

Multiple protonation of a stable species is investigated as an effective way of forming light, highly charged systems. As a test of these ideas, we report the structures, frequencies and thermochemistry of the metastable species B 2H 3 3+ at the G2 level of theory with additional calculations at the QCISD(T)/6-311G(d,p) level. The lowest energy isomer is a linear, singly bridged species while the second lowest isomer is triply bridged. In examining the thermochemistry related to the fragmentation of B 2H 3 3+, we report results for most of the mono-, di- and triprotonated forms of B, B 2 and B 2 +. Suprisingly, we note a positive proton affinity for B 2H +.