Ab initio study of solid-state nuclear magnetic and nuclear quadrupole resonance of fentanyl compounds

Opioid overdoses from fentanyl and related compounds are a major cause of deaths globally due to their ease of manufacture, toxicity, and addictiveness. Nuclear resonance techniques such as nuclear quadrupole resonance (NQR) and solid-state nuclear magnetic resonance (SSNMR) spectroscopy are sensitive tools that can be used to detect these compounds and could therefore help control their transport and proliferation. Here, we investigate the ¹⁴N aniline and ¹⁴N piperidine sites of three different fentanyl compounds using density functional theory (DFT) based molecular dynamics (MD). We show how the quadrupolar coupling constant C_Q, which directly relates to NQR frequencies, fluctuates at ambient temperature. We show comparisons of calculations among the three compounds and compare with experimental measurements.