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NCUEIR > College of Science > Department of Chemistry > Periodical Articles > Item 987654321/10049

Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10049

Title:	Density Functional Calculation of the Inner-Shell Spectra for two stable Enol Tautomers: Acetylacetone and Malonaldehyde
Authors:	Chong, D. P.;Hu, Ching-Han
Contributors:	化學系
Date:	1998-06
Issue Date:	2012-05-03T06:16:26Z
Publisher:	Elsevier
Abstract:	In this paper we report results from our theoretical studies on two P-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 --> pi* 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 pi*: orbital has a stronger effect on increasing the electron affinity of the core-ionized cation.
Relation:	J. Elect. Spectr. Rel. Phenom., 94(1-2): 181-185
Appears in Collections:	[Department of Chemistry] Periodical Articles

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