Carbon and oxygen 1s ionization energies of the carbonyl group of ketones |
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| Institution: | 1. Institute for Sustainable Sciences and Development, Hiroshima University, Higashi-Hiroshima 739-8526, Japan;2. Institute of Multidisciplinary Research for Advanced Materials (IMRAM), Tohoku University, Sendai 980-8577, Japan;1. Institut de Chimie des Substances Naturelles, UPR2301, CNRS, Avenue de la Terrasse, 91198 Gif-sur-Yvette, France;2. DISCO Beamline, Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette, France;3. UAR 1008 CEPIA, INRA, Rue de la Géraudière, F-44316 Nantes, France;1. Far Eastern Federal University, 8 Sukhanova St., Vladivostok, 690950, Russia;2. Vladivostok Branch of Russian Customs Academy, 16v Strelkovaya St., Vladivostok, 690034, Russia;1. Institute of Physical and Applied Chemistry, Faculty of Chemistry, Brno University of Technology, Purkyňova 464/118, 612 00 Brno, Czech Republic;2. Central European Institute of Technology “CEITEC”, Brno University of Technology, Purkyňova 464/118, 612 00 Brno, Czech Republic;3. Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Mlynská dolina F2, 84248 Bratislava, Slovakia;1. Department of Applied Physics, Institute of Advanced Materials Physics, Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, People''s Republic of China;2. Department of Physics, Tianjin Normal University, Tianjin 300387, People''s Republic of China |
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| Abstract: | Carbon and oxygen 1s ionization energies for the carbonyl group have been measured in the gas phase for 18 ketones. The shifts in these measured ionization energies, together with similar data for aldehydes from the literature, are compared with the predictions of electronic structure calculations based on the equivalent-cores model. It is found that the ab initio results using the 6-31G* basis set correlate linearly with the experimental results, but the slopes of the correlations are not 1. For oxygen the predicted shifts are 0.9 times the observed values and for carbon they are 1.3 times those observed. Oxygen 1s ionization energy shifts calculated using the semi-empirical AM1 method also correlate well with the experimental values, but with a slope of only 0.54. For the carbon 1s energies, the predictions of the semi-empirical calculations correlate only with the data for the ketones (slope of 0.63) and fail noticeably for the aldehydes. |
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