Solvent Effect On Infrared Spectra Of Propionic Acid, 2-Chloropropionic Acid, Ethyl Propionate And Ethyl 2-Chloropropionate In Single And Binary Solvent Systems

The thesis focused on the study of the locality and intension of carbonyl stretching mode for propionic acid, 2-chloroprorionic acid, ethyl propionate and ethyl 2-chloropropionate in single solvents and in CCl₄/C₆H₁₄, CHCl₃/C₆H₁₄ and C₂H₅OH/C₆H₁₄ binary solvent systems. The solvent effect of corresponding solvent systems were analyzed with the help of solvent accept number AN, linear solvation energy relationships LSER and Kirkwood-Bauer-Magat KMB function. The essential of solvent effect was validated by the infrared spectra of solvent-solute interaction structures using quantum chemistry calculation.In this thesis, the IR spectra of the carbonyl stretching mode for propionic acid, 2-chloroprorionic acid, ethyl propionate and ethyl 2-chloropropionate were investigated for the first time. Compared with the result of propionic acid and ethyl propionate, the building block effect ofα-Cl was quoted to explain the special behave of carbonyl stretching mode for 2-chloropropionic acid and ethyl 2-chloropropionate. This viewpoint provided some useful information for the solvent effect investigating field.In single solvent systems, through the comparison of AN, KBM fomula and LSER fomula, we confirmed the most applicability in describing solvent effect. Furthermore, we raised a point of shortage that LSER doesn't take the block effect into account based on the self-association of alcohol molecules and the inner block effect of solute molecules. This new point of view provided the powerful message for optimizing LSER and finding new applicable parameters.For the first time, we took geometry optimizing on some possible solvent-solute confirmations and calculated their corresponding infrared spectra vibration frequency using B3LYP/6-31G(d, p) method of DFT theory. Then we explored the substance of solvent effect by testifying the deduced solvent-solute structures.