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,l'-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.
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A. L. Mndzhoyan Institute of Fine Organic Chemistry, National Academy of Sciences (NAN) of the Republic of American, Yerevan 375014 Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1531–1536, November, 1999.
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Karapetyan, K.V., Terenin, V.I., Markosyan, A.I. et al. Quantum-chemical investigation of 4-oxo-2-thioxospiro(benzo[h]quinazoline-5,1'-cycloalkanes) in alkylation reactions. Chem Heterocycl Compd 35, 1337–1341 (1999). https://doi.org/10.1007/BF02252005
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DOI: https://doi.org/10.1007/BF02252005