Structure and properties of NH52+: A dication with two 2-electron 3-center bonds

摘要

The dication NH52+ has been studied by state-of-the-art quantum chemical techniques. NH52+ is a square-based pyramid with C-4v symmetry. The apical H is bonded to N with a 2-electron covalent bond, while the other H atoms are bonded to N through degenerate 2-electron 3-center bonds. No other local minimum exists on the potential energy surface. A C-2v transition state linking equivalent C-4v structures is only 1.35 kcal mol(-1) higher in energy. The barrier to deprotonation is 26.4 kcal mol(-1). (C) 1998 John Wiley & Sons, Inc. [References: 14]