Core-electron Spectra of Mono-substituted Benzenes Obtained by the Gas-phase X-Ray Photoelectron Spectroscopy
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概要
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The gas-phase X-ray photoelectron spectra were observed on benzene and its eight mono-substituted derivatives; C<SUB>6</SUB>H<SUB>5</SUB>X, X=H, CH<SUB>3</SUB>, NH<SUB>2</SUB>, OH, F, Cl, Br, NO<SUB>2</SUB> and CN. Binding energies of core levels were determined from the observed spectra by using the spectrum simulation technique, and they were compared with the chemical shift predicted from the CNDO/2 charge densities on the basis of the electrostatic potential model. It is shown that the Cls binding energies of benzene derivatives can be generally correlated with atomic charges, <I>q<SUB>j</SUB></I>, by the following equation;<BR>E_i(Cls)=290.2+22.67q_i+\undersetj\neweqi∑(q_j/R_ij) eV.<BR>By using this relation and the observed Cls binding energies, the atomic charge analysis is carried out. Satellite bands were observed in the Cls spectra as well as in some other core-electron spectra of benzene derivatives. Theoretical calculations are carried out on the energies and probabilities of shake-up transitions. It is concluded that the observed satellites are mainly due to the shake-up processes associated with the excitations of π electrons.
- 公益社団法人 日本化学会の論文
著者
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Kuroda Haruo
Department Of Chemistry Faculty Of Science The University Of Tokyo
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Ohta Toshiaki
Department Of Chemistry Faculty Of Science University Of Tokyo
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Fujikawa Takashi
Department of Chemistry, Faculty of Science, The University of Tokyo
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Kuroda Haruo
Department of Chemistry and Research Center for Spectrochemistry, Faculty of Science, The University of Tokyo
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