The NMR, IR and Raman spectra of O-Anisic acid (OAA) and Anisic acid (AA) are calculated and compared to the experimental data. The fundamental vibrational frequencies bands were evaluated using ab-initio calculations with several standard basis set combinations. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes and the chemical shifts of the molecules.

Spectroscopy, and molecular structure of O-Anisic acid and Anisic acid

249th National Meeting (2015)

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