Collect. Czech. Chem. Commun.
1991, 56, 411-417
https://doi.org/10.1135/cccc19910411
Application of the MNDO method in planning the synthesis of Δ2-1,2,3-triazoles
Ivan Juranića,*, Suren Husineca, Vladimir Savićb and Alexander E. A. Porterc
a Faculty of Chemistry, University of Belgrade, Studentski trg 16, P.O. Box 550, 11001 Belgrade, Yugoslavia
b Institute of Chemistry, Technology and Metallurgy, University of Belgrade, Studentski trg 16, P.O. Box 550, 11001 Belgrade, Yugoslavia
c Chemistry Department, University of Stirling, Stirling FK9 4LA, Scotland
Abstract
A study on the reactivity of several azides and dipolarophiles in [3 + 2]cycloaddition reaction has been carried out and the results analyzed by MNDO calculations. In all cases it can be demonstrated that the reactivity is dependent not on the energy difference between the HOMO of one reactant and LUMO of the other but on the energy difference of corresponding chemically significant Mos.
