The potential energy surfaces of the mono- and dications of aminoborane (NH2BH2) and ammoniaborene (NH3BH) were explored by high level ab initio calculations. Although two minima were located on either surface, corresponding to NH2BH2 .+, NH3BH.+, NH2BH2 2+, and NH3BH2+, the theoretical analysis, in conjunction with charge stripping mass spectrometry, suggests that the only dication formed is that of ammoniaborene (NH3BH2+), requiring a Qmin value of 15.2 eV. NH3BH2+ is predicted to be 60.6 kcal/mol more stable than the NH2BH2 2+ which is due to the powerful donor/acceptor interactions operative in NH3BH2+. Comparison of the BNH4 .+/BNH4 2+ ions with the isoelectronic C2H4 .+/C2H4 2+ species is made.
|Original language||English (US)|
|Number of pages||3|
|Journal||Journal of the American Chemical Society|
|State||Published - 1987|
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