Abstract
The structures of isomers of protonated N 2O in the ground state are determined by the ab initio MP2 gradient method with a 6-31 G ∗ basis set. Calculations at the MP4SDQ/6-311 G ★★ level predict that the O-protonated N 2O is the most stable isomer and is lower in energy by 7.1 kcal mol than the N-protonated form. The singlet and triplet biradical intermediates, which connect the two isomers, are found ≈ 80 kcal/mol higher than the N-protonated N 2O, suggesting that both isomers are experimentally observable.
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