Structural and Theoretical Study of Salts of the [B9H14]− Ion: Isolation of Multiple Isomers and Implications for Energy Storage. Issue 9 (15th June 2016)

• Record Type: Journal Article
• Authors: Kelley, Steven P.; McCrary, Parker D.; Flores, Luis; Garner, Edward B.; Dixon, David A.; Rogers, Robin D.
• Is Part Of: ChemPlusChem. Volume 81:Issue 9(2016)
• Page Start: 922
• Page End: 925
• Publication Date: 2016-06-15
• Subjects: boron -- energy storage -- hydrogen storage -- ionic liquids -- structure determination; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/cplu.201600270
• Languages: English
• ISSNs: 2192-6506

Abstract

Abstract: Boranes and boron hydrides are well known for their novel molecular structures and useful chemical reactivity, with [B9 H14 ] − notable in particular for its ease of isolation, unusual structure, and tautomerization. We report an experimental and theoretical investigation of the structure of [B9 H14 ] − and the energetics of some of its reactions. Salts of [B9 H14 ] − with 1‐ethyl‐3‐methylimidazolium and N ‐butyl‐ N ‐methylpyrrolidinium were characterized by single‐crystal X‐ray diffraction and demonstrate the stabilization of an isomer of [B9 H14 ] − not previously observed in the solid state. Heats of formation and acid dissociation constants of [B9 H14 ] − and closely related structures were calculated. The results suggest a mechanism for particularly energetic hypergolic ignition induced by protonation and suggest potential for reversible H2 storage. These results encourage further investigation of [B9 H14 ] − as an energy‐storage medium in ionic systems. Abstract : Similar but different : The first crystal structure of the higher energy, mirror‐symmetric isomer of [B9 H14 ] − (see picture) was solved in the context of the structural and theoretical investigation of [B9 H14 ] − isomers, compounds with useful energetic properties.