First-principles DFT investigations of the vibrational spectra of chloro-quine and hydroxychloroquine

Xiao-Yan, Liu Ya-Ning Xu Hao-Cheng Wang Jing-Wen Cao Xiao-Ling Qin Zhang Peng

Since the COVID-19 pandemic began, two drugs, chloroquine (CQ) and hydroxychloroquine (HCQ), have received renewed attention. Using the density functional theory method in the CASTEP and DMol3 packages, we calculated both molecules’ infrared spectra and the partial phonon density of states of the hydroxyl group to identify the origin of the differences between the two spectra. Some characteristic vibrational modes of the hydroxyl group in HCQ were analysed individually. We also compared their Fukui functions and found that the oxygen atom in HCQ possesses electrophilic properties. This finding may be related to the large difference in toxicity between these two drugs. The method herein presents a new pathway to investigate organic molecules from the view of physics.