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Theoretical study for Synthesis Reactions of α-Alkylidene-γ-butyrolacton-2-ones (Tetronic acid Derivatives) | ||
| Journal of Basrah Researches (Sciences) | ||
| Article 1, Volume 37, Issue 5, 2011, Pages 82-89 PDF (0 K) | ||
| Author | ||
| Abstract | ||
| Multicomponent reaction for the synthesis of α-alkylidene-γ-butyrolacton-2-ones as Tetronic acid analogues is studied theoretically by performing Density Functional Theory calculation at B3LYP / 6-311G (d,p) levels of theory. There are two isomers of α-alkylidene-γ-butyrolacton-2-ones in different forms (E and Z). The calculation has shown that the major product (E-isomer) has highest value of nuclear repulsion energy in comparison with minor product (Z-isomer). In this study method is reported to indicate theoretically the major and the minor products for reactions before we do those reactions by using Density Functional Theory calculation at B3LYP / 6-311G (d,p) to the expected product and the major product which have highest value of nuclear repulsion energy . The MOs calculations, the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO) and HOMO-LUMO gap was also calculated at the same level. | ||
| Keywords | ||
| DFT; nuclear repulsion energy; alkylidene; butyrolacton; ones | ||
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