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.
Research on Chemical Intermediates – Springer Journals
Published: Apr 18, 2013
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