Density-functional calculation of the inner-shell spectra for two stable enol tautomers: Acetylacetone and malonaldehyde

Delano P. Chong, Ching Han Hu

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Abstract

In this paper we report results from our theoretical studies on two β-diketones which exist as stable enol tautomers: acetylacetone and malonaldehyde. We found that density functional theory (DFT) with Becke's exchange functional and Perdew's correlation functional can accurately predict the core-electron binding energies (CEBEs) of both molecules. The oxygen 1s → π* inner-shell excitation spectra (ISES) of both tautomers have also been studied using our DFT procedure. The CEBEs for the corresponding carbons and oxygens of the C=O and C-OH groups of malonaldehyde are larger than those of acetylacetone. The first term values corresponding to a core-hole on the carbonyl oxygen were found to be larger than those with a core-hole on the enol oxygen. The observation indicates that the effect of a core-hole in the proximity of π* orbital has a stronger effect on increasing the electron affinity of the core-ionized cation.

Original languageEnglish
Pages (from-to)181-185
Number of pages5
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume94
Issue number1-2
Publication statusPublished - 1998 Jun 30

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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