Synthesis of New Quaternary Ammonium Salts Based on Monochloroacetic Acid Esters

In this research, quaternary ammonium salts based on pyridine, 4-butylmorpholine with chloroacetic acid esters: nonyl 2-chloroacetate, benzyl 2-chloroacetate and pentan-2-yl 2-chloroacetate in the presence of ethyl acetate, acetone and ethyl alcohol solvents were synthesized, and then the modified synthesis methodology was first reported. The molecular structures of these salts were confirmed by IR and H1 NMR spectroscopic techniques. It was found that the ethanol is productively a good solvent for the syntheses of new quaternary ammonium salts with over than 91% yield. The values of theoretical molecular descriptors and thermodynamic parameters of new synthesized quaternary ammonium salts were measured by DFT method. The obtained results indicate that the energy distinctions between the LUMO and HOMO of these salts are less than 0.3 eV, suggesting that new synthesized quaternary ammonium salt molecules are less stable and more reactive. The heat capacity and entropy of these organic compounds could be ranged as: (????????????)???? > (????????)???? > (????????)???? > (????????)???? > (????????)???? > (????????)????,and it could be deduced that 1wasa higher heat capacity and more entropy molecule than the others.