QUANTUM-CHEMICAL INVESTIGATION OF 4-OXO-2-THIOXOSPIRO(BENZO[<i>h</i>]QUINAZOLINE-5,1'-CYCLOALKANES) IN ALKYLATION REACTIONS

Authors

  • К. B. Карапетян A. L. Mndzhoyan Institute of Fine Organic Chemistry, National Academy of Sciences (NAN) of the Republic of Armenia
  • В. И. Теренин A. L. Mndzhoyan Institute of Fine Organic Chemistry, National Academy of Sciences (NAN) of the Republic of Armenia
  • А. И. Маркосян A. L. Mndzhoyan Institute of Fine Organic Chemistry, National Academy of Sciences (NAN) of the Republic of Armenia
  • P. А. Куроян A. L. Mndzhoyan Institute of Fine Organic Chemistry, National Academy of Sciences (NAN) of the Republic of Armenia

DOI:

https://doi.org/10.1007/1075

Abstract

The method of CMC was used to study the electronic and steric structure of 3-substituted 4-oxo-2-thioxospiro(benzo[h]quinazoline-5,1'-cycloalkanes) and the corresponding deprotonated forms, as well as their indexes of reactivity in alkylation reactions. The calculated values of charges on the atoms and of π-orbital partial densities on the HOMO and LFMO enabled a quantum-chemical explanation for the formation of S-alkylated products to be given.

Authors: K. V. Karapetyan, V. I. Terenin, A. I. Markosyan, and R. A. Kuroyan.

English Translation in Chemistry of Heterocyclic Compounds, 1999, 35 (11), pp 1337-1341

http://link.springer.com/article/10.1007/BF02252005

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Published

2013-10-29

Issue

No. 11 (1999)

Section

Original Papers