Electronic structure of monosubstituted benzenes and X-ray emission spectroscopy |
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| Authors: | V. D. Yumatov A. V. Okotrub G. G. Furin N. F. Salakhutdinov |
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| Affiliation: | (1) Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 prosp. Akad. Lavrent'eva, 630090 Novosibirsk, Russian Federation;(2) Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 9 prosp. Akad. Lavrent'eva, 630090 Novosibirsk, Russian Federation |
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| Abstract: | The electronic structure of fluorobenzene was investigated by X-ray emission spectroscopy (using the F−Kα- and C−Kα-spectra) and quantum-chemical MNDO calculations. Molecular orbitals of fluorobenzene were compared with those of benzene and hydrogen fluoride. The Pπ−pπ-interaction between the phenyl ring and the fluorine atom in the fluorobenzene molecule is weak for both the outer and inner π levels. For Part 2, see Ref. 1. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1454–1460, August, 1997. |
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| Keywords: | X-ray emission F− Kα spectra and C− Kα spectra MNDO fluorobenzene |
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