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Quantum-chemical study of the electronic structure and reactivity of 2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid methyl ester

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

We have used the MNDO approximation to carry out a quantum-chemical study showing that the selectivity of acylation of 2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid methyl ester under Friedel—Crafts reaction conditions in the presence of AlCl3 depends more on the electron density distribution in the complexes than on the structure parameters.

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991

    V. N. Yarovenko, S. L. Semenov, I. V. Zavarzin, N. D. Chuvylkin & M. M. Krayushkin

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  1. V. N. Yarovenko
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  2. S. L. Semenov
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  3. I. V. Zavarzin
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  4. N. D. Chuvylkin
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  5. M. M. Krayushkin
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, pp. 291–298, February, 2006.

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Yarovenko, V.N., Semenov, S.L., Zavarzin, I.V. et al. Quantum-chemical study of the electronic structure and reactivity of 2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid methyl ester. Chem Heterocycl Compd 42, 261–267 (2006). https://doi.org/10.1007/s10593-006-0079-1

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  • DOI: https://doi.org/10.1007/s10593-006-0079-1

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