Title of article
A theoretical study on the competing mechanisms and regioselectivity of the intermolecular radical anion [2+2] cycloadditions of phenyl vinyl sulfone with enones
Author/Authors
Guo، نويسنده , , Chenchen and Yuan، نويسنده , , Jianhua and Chen، نويسنده , , Bo-Zhen and Tian، نويسنده , , Zhiyuan، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2014
Pages
7
From page
27
To page
33
Abstract
DFT (U)B3LYP/6-311+G(d,p) calculations have been carried out to investigate the competing mechanisms and regioselectivity of the intermolecular radical anion [2+2] cycloadditions of phenyl vinyl sulfone with enones. The dominating pathways of the cycloadditions are verified by comparing the activation barriers. The regioselectivity is found to be mainly caused by the p–π conjugation at one end of the CC double bond.
Keywords
regioselectivity , DFT , Radical anion
Journal title
Computational and Theoretical Chemistry
Serial Year
2014
Journal title
Computational and Theoretical Chemistry
Record number
2286716
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