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Electronic structure and spectra of the peroxynitrite anion

✍ Scribed by M. Krauss

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 311 KB
Volume: 222
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00381-5

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✦ Synopsis

The planar cis conformer is calculated as lowest in energy but the trans is sufficiently close that both species may be present at room temperature. The difference in the peak absorption energy for the strong 1 'A'+2 'A' transition is calculated to be sufflciently large between the conformers to distinguish them or determine their composition. The transition is dissociative in the gas phase but in solution photo-isomerization is possible to the much more stable nitrate anion. Thermal conversion in the gas phase from cis to trans is calculated to require 65 kJ by rotation about the N-O bond.

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