Molecular Modeling and FTIR Study for K, Na, Ca and Mg Coordination with Organic Acid

This work is proposed to study the possible coordination of K, Na, Mg and Ca with organic acid. Accordingly acetic acid is used as a model molecule. For each structure, the optimized geometry, vibrational spectrum as well as the final heat of formations were calculated. Both ab initio and Fourier Transform infrared spectroscopy indicate that C=O is shifted towared lower frequencies. From experimental point of view the shift could be explained in terms of the change in the pH values from 2.5 to 6.0. While ab initio postulates that, the shift is resulted from the shortness in the bond length L-C=O. Calculated heat of formation indicate the possible coordination of the studied structures with the surrounding environment.