In the present work we used the quantum DFT method (density functional theory) B3LYP/6-311G (d, p) to determine the following: geometric optimization of interatomic distances in the reactants isopropyl dichloroacetate and isobutyraldehyde, transition states of the products obtained during the reaction between these two reactants, energies corresponding to reactants and products, electron density at certain atoms of the reactants, electrophilic and nucleophilic nature of the reactants, Fukui indices, condensed local softness values, local electrophilicity and nucleophilicity indices, certain thermodynamic values of the reaction (enthalpy, entropy, free enthalpy), location of the transition states, electronic populations of atoms and reactivity indexes calculated using natural population analysis (NPA), MK and CHelpG electrostatic population, analysis of potential energy surface and nature of the reaction mechanism.
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