Abstract
The Darzens reaction between metalated carbanion of isopropyl α,α-dichloroacetate (Re1) and isobutyraldehyde (Re2), was investigated using DFT/M06-2X methods and 6-311G++(2d,2p) basis set under explicit and implicit solvation of 2-propanol and in the absence of solvent (gas phase). This study was strengthened by natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analysis. The results showed that the implicit solvation effect was not significant when the gas phase was used. The explicit solvation caused a significant decrease in activation energies (ΔGa), an increase of global electron density (GEDT) at transition states (TSs) of reaction, and contributed as well to improve the reactivity and the strength of interaction. This work will undoubtedly allow researchers to decide on the choice of the most suitable solvation model to study this type of reaction.
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