Quantum chemical study of 2-substituted 4-oxo- and 4-thioxospiro(benzo[<i>h</i>]quinazoline-5,1′-cycloalkanes) in alkylation reactions

Authors

  • K. B. Карапетян A. L. Mndzhoyan Institute of Fine Organic Chemistry, Armenian Academy of Sciences, Erevan 375014
  • B. И. Теренин M. V. Lomonosov Moscow State University, Moscow 119899
  • А. И. Маркосян A. L. Mndzhoyan Institute of Fine Organic Chemistry, Armenian Academy of Sciences, Erevan 375014
  • Р. А. Куроян A. L. Mndzhoyan Institute of Fine Organic Chemistry, Armenian Academy of Sciences, Erevan 375014

Abstract

The steric and electronic structures of 2-substituted 4-oxo- and 4-thioxospiro(benzo[h]quinazoline-5,1′-cycloalkanes and their deprotonated forms have been calculated by the semiempirical PM-3 quantum chemical method. Using the conclusions of limiting orbital theory, a quantum chemical explanation has been derived, based on the calculations made, for the selectivity of alkylation of the systems investigated.

How to Cite
Karapetyan, K. V.; Terenin, V. I.; Markosyan, A. I.; Kuroyan, R. A. Chem. Heterocycl. Compd. 1998, 34, 964. [Khim. Geterotsikl. Soedin. 1998, 34, 1118.]

For this article in the English edition, see DOI https://doi.org/10.1007/BF02311334

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Published

1998-08-25

Issue

No. 8 (1998)

Section

Original Papers