How does the interaction energy of DL-menthol: lauric acid deep eutectic solvent (DES) with trimesoyl chloride (TMC) compare to that of hexane with TMC?

Label:chem

Topic
Computational screening was performed to assess the interaction energies between various deep eutectic solvents (DES) formulations (Men-HA, Men-OA, Men-DA, Men-LA) and trimesoyl chloride (TMC), as well as between conventional hexane and TMC. This evaluation aimed to identify the most favorable solvent environment for TMC in the context of interfacial polymerization.
Answer
The interaction energy between DL-menthol: lauric acid (Men_LA) DES and trimesoyl chloride (TMC) was significantly stronger at -19.8 kcal/mol, while the interaction energy for hexane-TMC was considerably lower at -6.4 kcal/mol. This superior affinity in the DES-TMC complex is attributed to enhanced hydrophobic interactions, van der Waals forces from the long alkyl chain of lauric acid, and weak hydrogen bonding/dipole-dipole interactions involving the terminal -COOH group of lauric acid and the polar carbonyl chloride groups of TMC.
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