| Cite this article as: Sun Ting-Ting,Wang De-Tang. Density functional theory study of structure and property of fluoropezil [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 021006 (in Chinese) |
| Density functional theory study of structure and property of fluoropezil |
| Hits 242 Download times 310 Received:June 25, 2023 Revised:July 13, 2023 |
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| DOI
10.19855/j.1000-0364.2025.021006 |
| Key Words
fluoropezil density functional theory (DFT) reorganization energy frontier molecular orbital (FMO) infrared absorption spectrum (IR) UV-Vis absorption spectroscopy (UV-Vis) |
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| Abstract
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| Fluoropezil, now in the stages of clinical testing, is a novel anti-Alzheimer’s disease drug candidate. To investigate the properties and functions of fluoropezil molecule, the density functional study was carried out in this work. Based on the density functional theory (DFT), the geometrical configurations of fluoropezil were optimized by using B3LYP method at the level of 6-311+G(d,p). The vibration frequencies were computed at the same level, and the calculation results show that all the 12 geometric configurations are stable, and the configuration DC20-1 is the most stable one. The reorganization energies of fluoropezil were estimated based Marcus theory, which finds out that the molecule has no transport properties. According to the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), it reveals that fluoropezil has the properties of electronic transition ability and intramolecular reaction activity, and the reaction sites are C15, O28, C23 and O26. Based on the simulation results of the infrared absorption spectrum (IR) and the ultraviolet-visible absorption spectroscopy (UV-Vis), the spectral data were concisely analyzed and discussed, and the research results can serve as a reference for the characterization and identification of flunorepezil. |
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