Electron paramagnetic resonance study of Gabapentin and Pregabalin molecules with density functional theory

摘要

The conformational analysis was performed using the molecular mechanics method to determine the molecular structure of the Gabapentin and Pregabalin molecules. The most stable structures of Gabapentin and Pregabalin molecules were determined using the combination of the DFT/B3LYP/6-31+G(d,p) method basis set combination. Four possible radicals were modeled with DFT/B3LYP/6-31+G(d,p) method and basis set combination for Gabapentin and Pregabalin molecules. Electron Paramagnetic Resonance parameters of Gabapentin and Pregabalin molecules were determined with the same method and basis set combination.