Abstract

FTIR comparison study between experimental and computational calculations by four molecular modeling methods (AM1, PM3, HF and DFT) was carried out to identify the vibration frequencies of different bonds for some compounds such as benzoic acid, aniline and phthalic anhydride to evaluate the accuracy of each method and to determine the shift value of frequencies for each bond. Results obtained confirm that the accuracy depends on the type of method and the functional group present near the certain bond. 

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