Quantum Chemistry Study of Molecular Structure and Vibrational Spectrum of Dopamine

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 dopamine. The molecular structure and infrared spectrum of dopamine was studied. Quantum chemical calculations using density functional theory (DFT) with functions B3LYP, B3PW91, X3LYP, M06 and M06-2X at various basis set levels (6-311++G(d,p), 6-311++G(2d,2p) and Aug-cc-pVDZ) were performed. The computed result indicates that X3LYP/6311++G(d,p) level is distinctly superior to all the remaining DFT methods in predicting molecular structure of dopamine. The vibrational spectral analysis indicates the B3LYP/6-311++G(2d,2p) level is better than the other methods at all the remaining basis