Spectroscopy of the breaking bond: The diradical intermediate of the ring opening in oxazole

Lori M. Culberson, Adam A. Wallace, Christopher C. Blackstone, Dmitry Khuseynov, Andrei Sanov

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Bond breaking is a challenging problem in both experimental and theoretical chemistry, due to the transient nature and multi-configurational electronic structure of dissociating molecules. We use anion photodetachment to probe the diradical interactions in the ring-opening reaction of oxazole and obtain a self-consistent picture of the breaking bond. Starting from the closed-shell cyclic molecule, the reaction is launched on the anion potential, as an attached electron cleaves a carbon-oxygen bond. In the photodetachment, two neutral potential regions are sampled. One corresponds to a completely dissociated bond, while the other-to the bond fragments separated by approximately 3 Å. At this chemically relevant distance, signatures of lingering through-space interactions between the radical centers are observed. This journal is

Original languageEnglish (US)
Pages (from-to)3964-3972
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number9
DOIs
StatePublished - Mar 7 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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