Abstract
The UHF/INDO calculations of the model conformations of the nitrobenzene radical onion show that rotation of the nitro group relative to the plane of the benzene ring is accompanied by a pyramidal distortion of the group caused by the pseudo-Jahn-Teller effect (vibronic interaction between the ground n and totally symmetric lowest excited σ states). The angular dependences of the14N,13C,1H, and17O Isotropic hyperfine interaction constants are analyzed. Experimental ESR data are interpreted for the radical anions of nitrobenzene derivatives with ortho-alkyl groups.
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Translated fromZhumal Strukturnoi Khimii, Vol. 41, No. 3, pp. 457-467, May-June, 2000.
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Starichenko, V.F., Shundrin, L.A., Shchegoleva, L.N. et al. Indo study of the angular dependences of isotropic hyperfese interaction constants in the model conformations of the nitrobenzene radical anion. J Struct Chem 41, 368–377 (2000). https://doi.org/10.1007/BF02741993
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DOI: https://doi.org/10.1007/BF02741993