Theoretical Study of Diels-Alder Reaction of But-3-en-2-one with Hexa-1,2,4-triene: A Density Functional Theory Study
The Diels-Alder reaction between but-3-en-2-one with hexa-1,2,4-triene was studied using density functional theory method at B3LYP-D3/6-311++G(d,p) level of theory. The geometries of the transition states were determined. Moreover, calculations of the vibrational frequencies permitted computation of...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Koya University
2020-06-01
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| Series: | ARO-The Scientific Journal of Koya University |
| Subjects: | |
| Online Access: | https://aro.koyauniversity.org/index.php/aro/article/view/632 |