Mechanism of the Reaction of Picryl Iodide with 4-[4-(Dimethylamino)styryl]pyridine |
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| Authors: | G. D. Titskii T. S. Gaidash |
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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: | We have used semiempirical calculations (PM3, MNDOd) to show that the parabolic dependence of the rate constants (kobs, s−1) on the picryl iodide (PicI) concentration in the reaction of quaternization of 4-[4-(dimethylamino)styryl]pyridine (DASP) in acetonitrile is due to formation of an inactive σ1,3 adduct from DASP and PicI. Formation of the σ1,1 adduct is the rate-limiting step of the SNAr substitution. __________ Translated from Teoreticheskaya i Eksperimental'naya Khimiya, Vol. 41, No. 4, pp. 242–246, July–August, 2005. |
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| Keywords: | 4-[4-(dimethylamino)styryl]pyridine picryl iodide kinetics semiempirical modeling |
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