Dp. Chong et Ch. Hu, DENSITY-FUNCTIONAL CALCULATION OF THE INNER-SHELL SPECTRA FOR 2 STABLE ENOL TAUTOMERS - ACETYLACETONE AND MALONALDEHYDE, Journal of electron spectroscopy and related phenomena, 94(1-2), 1998, pp. 181-185
In this paper we report results from our theoretical studies on two P-
diketones which exist as stable enol tautomers: acetylacetone and malo
naldehyde. 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 t
automers 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 m
alonaldehyde are larger than those of acetylacetone, The first term va
lues 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 observa
tion 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. (C) 1998 Elsevier Science B.V. All rights res
erved.