Journal ArticleDOI
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods
TLDR
In this article, the authors applied factorial design to decide the best conditions to perform quantum calculations to obtain the infrared spectra of 46 seized nonpharmaceutical fentanyls (NPFs) and used multivariate classification to establish the main spectral characteristics of these substances.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-10-01. It has received 2 citations till now.read more
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Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation
References
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Journal ArticleDOI
SERS, Raman, and DFT analyses of fentanyl and carfentanil: Toward detection of trace samples
Jennifer Leonard,Abed Haddad,Omar Green,Ronald L. Birke,Thomas Kubic,Ali Koçak,John R. Lombardi +6 more
TL;DR: In this paper, the authors examined the normal Raman and surface-enhanced Raman spectra of fentanyl and carfentanil and presented a density functional theory calculation.
Journal ArticleDOI
DARK Classics in Chemical Neuroscience: Fentanyl.
TL;DR: The impact of fentanyl on chemical neuroscience is shown through its synthesis and properties, manufacturing, metabolism, pharmacology, approved and off-label indications, adverse effects, and the responsibility it has in the opioid epidemic.
Journal ArticleDOI
Improved Infrared Spectra Prediction by DFT from a New Experimental Database.
Madanakrishna Katari,Edith Nicol,Vincent Steinmetz,Guillaume van der Rest,Duncan Carmichael,Gilles Frison +5 more
TL;DR: Using linear correlations instead of scaling factors improves the prediction accuracy significantly for all functionals, and a means of defining confidence limits for any given computed structure is also provided.
Journal ArticleDOI
Acrylfentanyl: Another new psychoactive drug with fatal consequences.
TL;DR: The present characteristics of the Swedish drug market for fentanyl-analogs in general and acrylfentanyl in particular are discussed, reporting a structural difficulty to effectively counteracting the appearance of unscheduled substances due to the constant turnover of new molecules on the recreational drug market.
Journal ArticleDOI
Differentiation of fentanyl analogues by low-field NMR spectroscopy
TL;DR: It is shown that 65 fentanyl and related substances, including various types of positional isomers, were readily differentiated using low-field (62 MHz) 1H NMR spectroscopy, showing that field-strength independent NMR spectral libraries are feasible and can facilitate reference material data dissemination across forensic drug laboratories.