Title of article
Quantitative Predictions of Substituent and Solvent Effects on the Regioselectivities of Nitrile Oxide Cycloadditions to Electron-Deficient Alkynes
Author/Authors
Yunfeng Hu، نويسنده , , K.N Houk، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2000
Pages
5
From page
8239
To page
8243
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.
Keywords
Density functional theory , Nitrile oxide , 1 , 3-dipolar cycloaddition , Regioselectivity , frontier MO theory
Journal title
Tetrahedron
Serial Year
2000
Journal title
Tetrahedron
Record number
1081334
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