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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acetylacetone
tautomers
Malondialdehyde
Density functional theory
Oxygen
Binding energy
oxygen
Electron affinity
Electrons
binding energy
density functional theory
Cations
Carbon
Positive ions
electron affinity
Molecules
proximity
electrons
cations
orbitals

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

Cite this

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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.",
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N2 - 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.

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