Fentanyl is one of the most potent synthetic opioid pain reliever. However, the misuse and abuse of fentanyl leads to the death in the U.S. Terahertz (THz) spectra provides the information of matter conformation without damaging the sample. In this study, we investigated THz spectra of fentanyl and its analogs in solid state by PBEh-3c/def2-mSVP density-functional theory (DFT) method to understand the normal mode between 20 and 90 cm<sup>-1</sup>. Since the vibration is the breathing of the whole conformation, THz spectra become a fingerprint of each fentanyl, which is beneficial for the design of warfare agent detection. Structure-property relationships of THz spectra of fentanyl and its analogs is performed by substituting one hydroxyl (BIYTAF), one methyl (3-methylfentanyl), or both (ohmefentanyl). For comparison, THz spectra of carfentanil and its analogs (4-methoxylmethylfentanyl, sufentanil, and alfentanil) are performed as well. The substitution of single bond or one aromatic group lead to specific pattern of THz spectra. This study makes it possible to develop a database of spectra and predict the spectrum of fentanyl analog with similar conformation.<br/>

Computational study of THz spectra of fentanyl and its analogs

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.