Quantum chemistry study of molecular structure and vibrational spectrum of naproxen

The purpose of this research was to compare the performance of different DFT methods at different basis sets in predicting geometry and vibrational spectrum of naproxen. The molecular structure and infrared spectrum of naproxen was studied. Quantum chemical calculations using density functional theory (DFT) with functions LSDA, B3LYP, B3PW91, BPV86, mPW1PW91 and PBEPBE at various basis set levels (LANL2DZ, SDD, 3–21G, 6–31G, 6–311G and STO-3G) were performed. The computed result indicates that LSDA/6–311G level is distinctly superior to all the remaining DFT methods in predicting molecular structure of naproxen. The vibrational spectral analysis indicates the LSDA/3–21G level and LSDA/6–311G level are both better than the other methods at all the remaining basis sets.

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► We study the molecular structures and vibration spectra of naproxen.
► We examine the performance of the different DFT and basis sets.
► LSDA/6–311G is good for predicting the structure of naproxen.
► LSDA/3–21G and LANL2DZ are good for predicting the vibration spectra of naproxen.