Conclusions
According to the data from the photoelectron spectra and the MNDO calculations, the orbitals of the functional group and the upper π-orbitals of the ring in the compounds C6F5X with X=NCO and N3 interact; however, their interaction is less effective than the interaction in the molecules of the hydrocarbon analogs; when X=NO2, NO, CHO, COCH3, COCF3, and CF3, the π orbitals of the substituent and the upper π orbitals of the ring do not interact.
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 4, pp. 861–865, April, 1989.
We thank A. A. Bliznyuk and A. A. Voityuk, for supplying the MNDO-86 program.
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Furin, G.G., Zibarev, A.V., Sultanov, A.S. et al. Order and structure of the outer valence MO'S of some derivatives of pentafluorobenzene. Russ Chem Bull 38, 772–776 (1989). https://doi.org/10.1007/BF00953290
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DOI: https://doi.org/10.1007/BF00953290