Theoretical and experimental study of the regioselectivity of phenylacetylene 1,3-dipolar cycloaddition to some arylazides

Theoretical and experimental study of the regioselectivity of phenylacetylene 1,3-dipolar... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

Theoretical and experimental study of the regioselectivity of phenylacetylene 1,3-dipolar cycloaddition to some arylazides

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Publisher
Springer Netherlands
Copyright
Copyright © 2013 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-013-1196-y
Publisher site
See Article on Publisher Site

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.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Apr 18, 2013

References

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