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Structure and properties of NH 5 2+ : A dication with two 2‐electron 3‐center bonds
Author(s) -
Del Bene Janet E.,
Watts John D.,
Bartlett Rodney J.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:4/5<1003::aid-qua46>3.0.co;2-3
Subject(s) - dication , chemistry , covalent bond , crystallography , electron , degenerate energy levels , ground state , center (category theory) , deprotonation , atomic physics , computational chemistry , molecule , physics , ion , quantum mechanics , organic chemistry
The dication NH 5 2+has been studied by state‐of‐the‐art quantum chemical techniques. NH 5 2+is a square‐based pyramid with C 4 v 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 2 v transition state linking equivalent C 4 v structures is only 1.35 kcal mol −1 higher in energy. The barrier to deprotonation is 26.4 kcal mol −1 . © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1003–1007, 1998