DFT study on the polymerization mechanism of aleuritic acid and jalaric acid in shellac molecule

Abstract

Shellac is a natural resin composed of a complex mixture of hydroxy aliphatic acids, primarily aleuritic acid (AA), and sesquiterpenoid acids such as jalaric acid (JA). The paper puts forth valuable information on the polymerization mechanism considering AA and JA using Gaussian 16.0 software. Computations of energy, thermochemical values, and molecular orbital coefficients have been done using both Hartree-Fock (HF) and Density Functional Theory (DFT) to establish the mechanism. Global reactivity parameter study revealed that monomers of the shellac are hard whereas the polymer units are soft. HOMO-LUMO, ESP and theoretical FTIR results are coherent with the previously reported works for the prediction of possible polymeric species present in the shellac along with their thermodynamic stability. This is the first attempt to predict the linkages in shellac resin. This study helps understand the mechanism of formation of lac polymer and also highlights the associated properties of shellac.