title: Octahydriodo diborane (B2H8) and its protonated cations containing five-, six-, and seven-coordinate boron atoms.
abstract: Structures of octahydriodo diborane (B(2)H(8)) 1 and its protonated 3, diprotonated 5, triprotonated 6, and tetraprotonated 7 ions were found to be calculationally viable minima at the MP2/cc-pVTZ level of theory. Each structure contains two-electron three-center (2e-3c) bonds. The protonation of 1 to form 3 was found to be strongly exothermic by 176.0 kcal/mol. Subsequent protonation of 3 to form 5 was also found to be exothermic by 28.4 kcal/mol. Further protonation of 5 to form 6 was, however, computed to be endothermic by 122.0 kcal/mol whereas protonation of 6 to form 7 was again highly endothermic by 238.8 kcal/mol. Deprotonation barriers of the ions were also computed.
authors.affiliation: Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, CA 90089-1661, USA. olah@usc.edu
authors.forename: George A
authors.initials: GA
authors.lastname: Olah
authors.forename: G K
authors.initials: GK
authors.lastname: Surya Prakash
authors.forename: Golam
authors.initials: G
authors.lastname: Rasul