The 1H T1 dispersion curve of fentanyl citrate to identify NQR parameters

Michael W Malone; Michelle A Espy; Sun He; Michael T Janicke; Robert F Williams

doi:10.1016/j.ssnmr.2020.101697

The ¹H T₁ dispersion curve of fentanyl citrate to identify NQR parameters

Solid State Nucl Magn Reson. 2020 Dec:110:101697. doi: 10.1016/j.ssnmr.2020.101697. Epub 2020 Oct 10.

Authors

Michael W Malone¹, Michelle A Espy², Sun He³, Michael T Janicke², Robert F Williams²

Affiliations

¹ Los Alamos National Laboratory, Los Alamos, NM, USA. Electronic address: mwmalone@lanl.gov.
² Los Alamos National Laboratory, Los Alamos, NM, USA.
³ Washington University in St Louis, St Louis, MO, USA.

PMID: 33075622
DOI: 10.1016/j.ssnmr.2020.101697

Abstract

We report the ¹H T₁ dispersion curve between 0 and 5 MHz for the synthetic opioid fentanyl citrate (C₂₈H₃₆N₂O₈). The structures in the curve can be used to estimate the ¹⁴N nuclear quadrupole resonance (NQR) frequencies of the material. Density functional theory predictions of the NQR parameters of several fentanyl citrate compounds are also reported. The predictions for the aniline nitrogen are consistent with structures in the observed T₁ data. To help interpret the fentanyl citrate results the T₁ dispersion curve for the explosive ammonium nitrate is also presented.

Keywords: Ammonium nitrate; Cross relaxation; DFT; Fentanyl; Fentanyl citrate; NQR.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.
Research Support, Non-U.S. Gov't