Abstract
1,3-Dipolar cycloaddition of phenylacetylene to two arylazides afforded new 1,2,3-triazoles. The regioselectivity and reactivity of these reactions was investigated on the basis of density functional theory-based reactivity indexes and activation energy calculations. Theoretical 1H NMR chemical shifts of the cycloadducts obtained by use of the GIAO method were similar to observed values.
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