the effect of halogen atoms at propanoate anion on thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium propionate ionic liquid

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. to estimate and design the bioactive ils, propionate and trihalopropanoate were considered under theoretical study by density functional theory (dft). to make effect of halogens atom on anion, propionate, trifluro propionate, tribromo propionate, and triiodo propionate, were to take for optimization. some thermodynamic and thermophysical properties such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, and heat of formation were calculated using dft method and make a comparative effect for halogen atoms activity on anion. quantitative structure activity relationship (qsar) like charge density, surface area grid, volume, logp, polarizability, refractivity, and molecular mass were simulated and recorded, from which the biological activity was calculated. the chemical reactivity like homo, lumo, humo-lumo gap, ionization potential, hardness, softness electronegativity and electron affinity were calculated. the vibrational spectroscopy and uv spectroscopy data provide them the identification and characterization.