TITLE

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

AUTHOR(S)
Buonaugurio, Angela; Graham, Jacob; Buytendyk, Allyson; Bowen, Kit H.; Ryder, Matthew R.; Keolopile, Zibo G.; Haranczyk, Maciej; Gutowski, Maciej
PUB. DATE
June 2014
SOURCE
Journal of Chemical Physics;6/14/2014, Vol. 140 Issue 22, p221103-1
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
96559600

 

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