Communication: Remarkable electrophilicity of the oxalic acid monomer: An anion photoelectron spectroscopy and theoretical study

Angela Buonaugurio, Jacob Graham, Allyson Buytendyk, Kit H. Bowen, Matthew R. Ryder, Zibo G. Keolopile, MacIej Haranczyk, MacIej Gutowski

Research output: Contribution to journalArticle

11 Citations (Scopus)
66 Downloads (Pure)

Abstract

Our experimental and computational results demonstrate an unusual electrophilicity of oxalic acid, the simplest dicarboxylic acid. The monomer is characterized by an adiabatic electron affinity and electron vertical detachment energy of 0.72 and 1.08 eV (±0.05 eV), respectively. The electrophilicity results primarily from the bonding carbon-carbon interaction in the singly occupied molecular orbital of the anion, but it is further enhanced by intramolecular hydrogen bonds. The well-resolved structure in the photoelectron spectrum is reproduced theoretically, based on Franck-Condon factors for the vibronic anion → neutral transitions.

Original languageEnglish
Article number221103
JournalJournal of Chemical Physics
Volume140
Issue number22
DOIs
Publication statusPublished - 14 Jun 2014

ASJC Scopus subject areas

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

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