Title: Quantitative Predictions of Substituent and Solvent Effects on the Regioselectivities of Nitrile Oxide Cycloadditions to Electron-Deficient Alkynes
Abstract: Hybrid density functional theory calculations with the B3LYP/6-31G∗ method were used to calculate the activation barriers of nitrile oxide cycloadditions to the unsymmetrical alkynes cyanoacetylene and methyl propiolate. Inherent electronic effects and solvent polarity both influence regioselectivity.
Publication Year: 2000
Publication Date: 2000-10-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 35
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