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Quantum-chemical Simulation of Migration of Proton and Methoxycarbonyl Group in Amidinylcyclopentadiene Derivatives

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Abstract

A quantum-chemical simulation by MNDO method of probable migration mechanisms of proton and methoxycarbonyl group in a series of amidinylcyclopentadiene derivatives taking in consideration methoxycarbonyl and aryl substituents attached respectively to the cyclopentadienyl and amidine moieties provided a theoretical confirmation of 1,4-shift occurrence for the methoxycarbonyl group in quantitative agreement with the experimental evaluation of the barrier in this reaction.

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REFERENCES

  1. Mikhailov, I.E., Kompan, O.E., Dushenko, G.A., and Minkin, V.I., Mendeleev Commun. 1991, pp. 121-122.

  2. Dushenko, G.A., Mikhailov, I.E., Kompan, O.E., Zschunke, A., Reck, G., Schulz, B., Mugge, C., and Minkin, V.I., Mendeleev Commun. 1997, pp. 127-129.

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Authors and Affiliations

  1. Research Institute of Physical and Organic Chemistry at Rostov State University, Rostov-on-Don, 344090, Russia

    N. N. Kharabaev, G. A. Dushenko, I. E. Mikhailov & V. I. Minkin

  2. Rostov State University of Building and Construction, Rostov-on-Don, 344090, Russia

    R. N. Borisenko

Authors
  1. N. N. Kharabaev
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  2. R. N. Borisenko
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  3. G. A. Dushenko
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  4. I. E. Mikhailov
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  5. V. I. Minkin
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Kharabaev, N.N., Borisenko, R.N., Dushenko, G.A. et al. Quantum-chemical Simulation of Migration of Proton and Methoxycarbonyl Group in Amidinylcyclopentadiene Derivatives. Russian Journal of Organic Chemistry 38, 191–195 (2002). https://doi.org/10.1023/A:1015553330690

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  • DOI: https://doi.org/10.1023/A:1015553330690

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