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- W2341569245 abstract "The electronic structure of the C~F 6 and C6FsNO 2 molecules has been investigated on the basis of data from X-ray emission spectroscopy and MNDO calculations. A fragment-by-fragment analysis of their ~ systems has been carried out. It has been shown that the fluorine 2p~ AOs interact not only with the occupied ~ orbitals of the benzene ring, but also with orbitals which were vacant in the hydrocarbon analogs. The quantum-chemical calculations point out an increase in the effectiveness of the ~ interaction of the NO 2 group with the aromatic ring upon the transition from nitrobenzene to pentafluoronitrobenzene. The introduction of fluorine atoms into the benzene ring causes the appearance of a number of peculiarities in the chemical behavior of polyfluorinated aromatic compounds in comparison to the hydrocarbon analogs. The need to understand these peculiarities prompted the performance of investigations involving detailed studies of the electronic structure of polyfluorinated derivatives of benzene. It was concluded on the basis of data from the F K~ spectra of fluorinated aromatic compounds [i] that the contribution of the fluorine 2p~ AO's to the upper ~ MO's is small and that the main interaction of the fluorine 2p AO's with the MO's of the benzene ring is realized by means of the deep ~ and ~ levels. It was shown in [2, 3] that the efficiency of the interaction of the nonbonding electron pairs of the heteroatomic SR and PR 2 substituents in a polyfluorinated benzene ring with its v system is reduced in comparison to the hydrocarbon analogs. Nevertheless, it is very interesting to reveal the laws governing the interaction of the ~ system of a polyfluorinate benzene ring with substituents whose orbitals are at significantly deeper positions along the energy scale than the highest filled level of hexafluorobenzene. The elucidation of the structure of the chemical bond in hexafluorobenzene is also of interest for understanding the perfluoro effect, i.e., the preferential stabilization of the o levels in comparison to the v system upon the transition from aromatic compounds to the polyfluorinated analogs, which is known from photoelectron-spectroscopic data [4, 5]. The purpose of the present work was to investigate the electronic structure of hexafluorobenzene and pentafluoronitrobenzene on the basis of data from X-ray and X-ray photoelectron spectroscopy and semiempirical quantum-chemical calculations." @default.
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- W2341569245 date "1989-01-01" @default.
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- W2341569245 title "X-RAY SPECTRA AND ELECTRONIC STRUCTURE OF HEXAFLUORO- BENZENE AND PENTAFLUORONITROBENZENE" @default.
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