15 research outputs found

    Effect of counter-ion on packing and crystal density of 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate) with five different cations

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    In energetic materials, the crystal density is an important parameter that affects the performance of the material. When making ionic energetic materials, the choice of counter-ion can have detrimental or beneficial effects on the packing, and therefore the density, of the resulting energetic crystal. Presented herein are a series of five ionic energetic crystals, all containing the dianion 5,5′-(3,3′-bi[1,2,4-oxadiazole]-5,5′-diyl)bis(1H-tetrazol-1-olate), with the following cations: hydrazinium (1) (2N2H5+·C6N12O42−), hydroxylammonium (2) 2NH4O+·C6N12O42− [Pagoria et al.. (2017). Chem. Heterocycl. Compd, 53, 760–778; included for comparison], dimethylammonium (3) (2C2H8N+·C6N12O42−), 5-amino-1H-tetrazol-4-ium (4) (2CH4N5+·C6N12O42−·4H2O), and aminoguanidinium (5) (2CH7N4+·C6N12O42−). Both the supramolecular interactions and the sterics of the cation play a role in the density of the resulting crystals, which range from 1.544 to 1.873 Mg m−1. In 5, the tetrazolate ring is disordered over two positions [occupancy ratio 0.907 (5):0.093 (5)] due to a 180° rotation in the terminal tetrazole rings

    Chemical Attribution of Fentanyl Using Multivariate Statistical Analysis of Orthogonal Mass Spectral Data

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    Attribution of the origin of an illicit drug relies on identification of compounds indicative of its clandestine production and is a key component of many modern forensic investigations. The results of these studies can yield detailed information on method of manufacture, starting material source, and final product, all critical forensic evidence. In the present work, chemical attribution signatures (CAS) associated with the synthesis of the analgesic fentanyl, <i>N</i>-(1-phenylethylpiperidin-4-yl)-<i>N</i>-phenylpropanamide, were investigated. Six synthesis methods, all previously published fentanyl synthetic routes or hybrid versions thereof, were studied in an effort to identify and classify route-specific signatures. A total of 160 distinct compounds and inorganic species were identified using gas and liquid chromatographies combined with mass spectrometric methods (gas chromatography/mass spectrometry (GC/MS) and liquid chromatography–tandem mass spectrometry-time of-flight (LC–MS/MS-TOF)) in conjunction with inductively coupled plasma mass spectrometry (ICPMS). The complexity of the resultant data matrix urged the use of multivariate statistical analysis. Using partial least-squares-discriminant analysis (PLS-DA), 87 route-specific CAS were classified and a statistical model capable of predicting the method of fentanyl synthesis was validated and tested against CAS profiles from crude fentanyl products deposited and later extracted from two operationally relevant surfaces: stainless steel and vinyl tile. This work provides the most detailed fentanyl CAS investigation to date by using orthogonal mass spectral data to identify CAS of forensic significance for illicit drug detection, profiling, and attribution

    Synthesis of Ferrocenyl and Ruthenocenyl Thioamide derivatives using a single-step three-component reaction

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    The efficient syntheses of various metallocenyl thioamides using a single-step three-component condensation reaction between the commercially available (dimethylaminomethyl)ferrocene or aminomethylferrocene and another organic amine in the presence of elemental sulfur are described. All new organometallic thioamide derivatives were unambiguously characterized by 1H and 13C NMR spectroscopy and mass spectrometry. Furthermore, the structures of five ferrocenyl thioamides determined by X-ray crystallography are presented

    Interventions for improving self-awareness following acquired brain injury

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    Accurate self-awareness in clients who have had an acquired brain injury (ABI) has been associated with positive outcomes. However, providing intervention that improves clients' self-awareness is a challenging task for occupational therapists. The present paper provides an overview of the literature regarding models to guide intervention, intervention considerations, descriptions of interventions, and research evidence for interventions. Professionals can draw upon cognitive rehabilitation models and specific models of self-awareness. Facilitatory interventions, such as education, feedback, behaviour therapy and psychotherapy have been recommended to a greater extent than compensatory interventions. The development of interventions for improving self-awareness is at an early stage, and research on the effectiveness of interventions is limited. Future research is required into the effectiveness of interventions to improve clients' self-awareness before structured intervention guidelines can be developed
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