✦ LIBER ✦

A molecular orbital study of protonated N2O

✍ Scribed by Koichi Yamashita; Keiji Morokuma

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 484 KB
Volume: 131
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80552-8

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✦ Synopsis

The structures of isomers of protonated NzO in the ground state are determined by the ab initio MP2 gradient method with a 6-3 IG* basis set. Calculations at the MP4SDQ16-3 I lG** level predict that the 0-protonated NZO is the most stable isomer and is lower in energy by 7.1 kcahmol than the N-protonated form. The singlet and triplet biradical intermediates, which connect the two isomers, are found z 80 kcal/mol higher than the N-protonated NzO, suggesting that both isomers are experimentally observable.

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