Abstract
The relationship between the rates of nitration of pyridines and the calculated [by the CNDO/2 (complete neglect of differential overlap) method] indexes of aromatic electrophilic substitution was investigated. The possibility of the use of two-center components of the localization energies for the theoretical description of the reactivities of pyridines in nitration is demonstrated. The rates of nitration of a number of previously uninvestigated pyridines are predicted.
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See [1] for Communication 6.
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 639–642, May, 1983.
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Sharnin, G.P., Saifullin, I.S., Falyakhov, I.F. et al. Reactivities of heterocyclic compounds in nitration. 7. Experimental and theoretical study of the reactivities of pyridines. Chem Heterocycl Compd 19, 514–517 (1983). https://doi.org/10.1007/BF00514461
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DOI: https://doi.org/10.1007/BF00514461