Kinetics and Quantum-Chemical Modelling of the Arylation of Aniline and Piperidine by N-Polynitroarylpyridinium Salts |
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| Authors: | Titskii G. D. Gaidash T. S. Matveev A. A. Matvienko V. N. |
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| Affiliation: | (1) L. M. Litvinenko Institute of Physical Organic and Coal Chemistry, National Academy of Sciences of Ukraine, 70 R. Luxemburg Vul., 83114 Donets'k, Ukraine |
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| Abstract: | N-Picryl-4-[4-(dimethylamino)styryl]pyridinium salt anions catalyze SNAr reactions with aniline in acetonitrile. The anion activity increases with increasing basicity. A stepwise substitution mechanism involving the salt anions is confirmed by MNDOd and PM3 semiempirical calculations of the change in free energy of the individual reaction steps of N-polynitrophenylpyridinium chlorides with aniline and piperidine. |
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