Theoretical study for synthesis reactions of α-alkylidene-γ-butyrolacton-2- ones (tetronic acid derivatives)‎

Abstract EN

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.