CHN2-: A biradical anion and a potentially new type of reactive intermediate

Mark S. Gordon, Steven R. Kass

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

MCSCF calculations reveal that diazirinyl anion (1), its conventional Cs structure resulting from deprotonation of diazirine (c-CH2N2), is less stable than its open C2v isomer (2) in which the two nitrogens are no longer bound. The latter species represents a novel type of reactive intermediate, a biradical anion. It is calculated to have a large electron binding energy (0.80 eV) and is an experimentally attractive target. G2 theory has been used to provide the heats of formation of diazomethane and diazirine, two important compounds whose experimental energies are not well established.

Original languageEnglish (US)
Pages (from-to)6548-6550
Number of pages3
JournalJournal of physical chemistry
Volume99
Issue number17
DOIs
StatePublished - 1995

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