Nuclear Quadrupole Resonance (NQR)—A Useful Spectroscopic Tool in Pharmacy for the Study of Polymorphism

Trontelj, Z.; Pirnat, Janez; Jazbinsek, V.; Lužnik, J.; Srčič, Stanko; Lavrič, Zoran; Beguš, Samo; Apih, T.; Žagar, V.; Seliger, J.

doi:10.3390/cryst10060450

Cited by 21 publications

(7 citation statements)

References 67 publications

(215 reference statements)

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“…It does not require special sample preparation or separation from other components (e.g., conducting or protective layers). For instance, 14 N and 35 Cl NQR are commonplace for drug, landmine, and explosive detection as well as for chemical quality and quantity control in the pharmaceutical industry. − In both cases, opening of containers or moving of the sample is either not desired or not possible (too heavy, consecutive degradation, explosion, destruction, etc. ), a problem that is also faced with thin-film LHP devices.…”

Section: Discussionmentioning

confidence: 99%

Solid-State NMR and NQR Spectroscopy of Lead-Halide Perovskite Materials

2020

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Two-and three-dimensional lead-halide perovskite (LHP) materials are novel semiconductors that have generated broad interest owing to their outstanding optical and electronic properties. Characterization and understanding of their atomic structure and structure−property relationships are often nontrivial as a result of the vast structural and compositional tunability of LHPs as well as the enhanced structure dynamics as compared with oxide perovskites or more conventional semiconductors. Nuclear magnetic resonance (NMR) spectroscopy contributes to this thrust through its unique capability of sampling chemical bonding element-specifically ( 1/2 H, 13 C, 14/15 N, 35/37 Cl, 39 K, 79/81 Br, 87 Rb, 127 I, 133 Cs, and 207 Pb nuclei) and locally and shedding light onto the connectivity, geometry, topology, and dynamics of bonding. NMR can therefore readily observe phase transitions, evaluate phase purity and compositional and structural disorder, and probe molecular dynamics and ionic motion in diverse forms of LHPs, in which they can be used practically, ranging from bulk single crystals (e.g., in gamma and X-ray detectors) to polycrystalline films (e.g., in photovoltaics, photodetectors, and light-emitting diodes) and colloidal nanocrystals (e.g., in liquid crystal displays and future quantum light sources). Herein we also outline the immense practical potential of nuclear quadrupolar resonance (NQR) spectroscopy for characterizing LHPs, owing to the strong quadrupole moments, good sensitivity, and high natural abundance of several halide nuclei ( 79/81 Br and 127 I) combined with the enhanced electric field gradients around these nuclei existing in LHPs as well as the instrumental simplicity. Strong quadrupole interactions, on one side, make 79/81 Br and 127 I NMR rather impractical but turn NQR into a high-resolution probe of the local structure around halide ions.

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Section: Discussionmentioning

confidence: 99%

Solid-State NMR and NQR Spectroscopy of Lead-Halide Perovskite Materials

2020

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“…As the electric field gradient at the citation of the nucleus in CO is allocated by the valence electrons twisted in the attachment with close nuclei of (Ti, V, Cr, Co, Cu, Zn)–BNNc through trapping of gas molecules, the NQR (Trontelj et al , 2020; Sciotto et al , 2024; Luo et al , 2020; Young and Freedman, 2012) frequency at which transitions occur is particular for CO→ (Ti, V, Cr, Co, Cu, Zn)–BNNc complexes (Table 1).…”

Section: Resultsmentioning

confidence: 99%

“…In recent years, different investigations on the adsorption of chemical contaminants and applying various boron nitride nanostructures as adsorbents for water purification have been studied (Bangari et al, 2020;Chao et al, 2020;Vatanpour et al, 2021).…”

Section: Introductionmentioning

confidence: 99%

Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Mollaamin,

Monajjemi

2024

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Purpose This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air. Design/methodology/approach BNNc was modeled in the presence of doping atoms of titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase the gas sensing ability of BNNc. In this research, the calculations have been accomplished by CAM–B3LYP–D3/EPR–3, LANL2DZ level of theory. The trapping of CO molecules by (Ti, V, Cr, Co, Cu, Zn)–BNNc has been successfully incorporated because of binding formation consisting of C → Ti, C → V, C → Cr, C → Co, C → Cu, C → Zn. Findings Nuclear quadrupole resonance data has indicated that Cu-doped or Co-doped on pristine BNNc has high fluctuations between Bader charge versus electric potential, which can be appropriate options with the highest tendency for electron accepting in the gas adsorption process. Furthermore, nuclear magnetic resonance spectroscopy has explored that the yield of electron accepting for doping atoms on the (Ti, V, Cr, Co, Cu, Zn)–BNNc in CO molecules adsorption can be ordered as follows: Cu > Co >> Cr > Zn ˜ V> Ti that exhibits the strength of the covalent bond between Ti, V, Cr, Co, Cu, Zn and CO. In fact, the adsorption of CO gas molecules can introduce spin polarization on the (Ti, V, Cr, Co, Cu, Zn)–BNNc which specifies that these surfaces may be used as magnetic-scavenging surface as a gas detector. Gibbs free energy based on IR spectroscopy for adsorption of CO molecules adsorption on the (Ti, V, Cr, Co, Cu, Zn)–BNNc have exhibited that for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be considered as: CO →Cu–BNNc >> CO → Co–BNNc > CO → Cr–BNNc > CO → V–BNNc > CO → Zn–BNNc > CO → Ti–BNNc. Originality/value This study by using materials modeling approaches and decorating of nanomaterials with transition metals is supposed to introduce new efficient nanosensors in applications for selective sensing of carbon monoxide.

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“…Since benzocaine is a crystalline compound, it is suitable for detection using NQR spectroscopy. NQR spectra can be used to distinguish between polymorphic crystalline phases of APIs 27 . Benzocaine is known to have three polymorphic forms.…”

Section: Theory and System Designmentioning

confidence: 99%

Non-invasive authentication of mail packages using nuclear quadrupole resonance spectroscopy

Horace-Herron

Masna

Dehghanzadeh

et al. 2023

Sci Rep

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The international postal network is one of the most widely used methods for correspondence throughout the world. Most postal traffic across the globe consists of legitimate interpersonal, business-consumer, and business-business communications. However, the global postal system is also utilized for criminal activity. In particular, it is often utilized to ship and distribute contraband, including illegal psychoactive drugs such as fentanyl and heroin, to consumers. Existing technological solutions are capable of identifying synthetic opioids and other illegal drugs within packages, but are accompanied by several disadvantages that make them unsuitable for large-scale authentication of international mail traffic. This paper presents a novel method for non-invasive authentication of mail packages that overcomes these challenges. The approach uses nuclear quadrupole resonance (NQR) spectroscopy to detect and quantify the presence of known active pharmaceutical ingredients (APIs) within the package. It has been experimentally demonstrated using a bench top prototype. Test results from a variety of package types demonstrate the effectiveness of the proposed authentication approach.

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Nuclear Quadrupole Resonance (NQR)—A Useful Spectroscopic Tool in Pharmacy for the Study of Polymorphism

Cited by 21 publications

References 67 publications

Solid-State NMR and NQR Spectroscopy of Lead-Halide Perovskite Materials

Solid-State NMR and NQR Spectroscopy of Lead-Halide Perovskite Materials

Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning

Non-invasive authentication of mail packages using nuclear quadrupole resonance spectroscopy

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