Density functional study of Diels-Alder
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Vicenç Branchadell
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Article
📅
1997
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John Wiley and Sons
🌐
English
⚖ 169 KB
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Diels᎐Alder reactions of cyclopentadiene with ethylene, acrylonitrile, and acrolein were theoretically studied using density functional methods. The results obtained were compared with those corresponding to ab initio methods. Density functional methods, using the B-LYP nonlocal functional, or hybri