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

✍ Scribed by Janet E. Del Bene; John D. Watts; Rodney J. Bartlett

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 268 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:4/5<1003::aid-qua46>3.0.co;2-3

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✦ Synopsis

The dication NH 2q has been studied by state-of-the-art quantum 5 chemical techniques. NH 2q is a square-based pyramid with C symmetry. The apical H 5 4 v 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 transition state linking equivalent C structures is only 2 v 4 v 1.35 kcal mol y1 higher in energy. The barrier to deprotonation is 26.4 kcal mol y1 . ᮊ 1998

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