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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