Michael W. Malone , Michelle A. Espy , Sun He , Michael T. Janicke , Robert F. Williams
{"title":"The 1H T1 dispersion curve of fentanyl citrate to identify NQR parameters","authors":"Michael W. Malone , Michelle A. Espy , Sun He , Michael T. Janicke , Robert F. Williams","doi":"10.1016/j.ssnmr.2020.101697","DOIUrl":null,"url":null,"abstract":"<div><p>We report the <sup>1</sup>H <span><math><mrow><msub><mi>T</mi><mn>1</mn></msub></mrow></math></span> dispersion curve between 0 and 5 MHz for the synthetic opioid fentanyl citrate (C<sub>28</sub>H<sub>36</sub>N<sub>2</sub>O<sub>8</sub>). The structures in the curve can be used to estimate the <sup>14</sup><span>N 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 </span><span><math><mrow><msub><mi>T</mi><mn>1</mn></msub></mrow></math></span> data. To help interpret the fentanyl citrate results the <span><math><mrow><msub><mi>T</mi><mn>1</mn></msub></mrow></math></span><span> dispersion curve for the explosive ammonium nitrate is also presented.</span></p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"110 ","pages":"Article 101697"},"PeriodicalIF":1.8000,"publicationDate":"2020-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.ssnmr.2020.101697","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid state nuclear magnetic resonance","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S092620402030059X","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 1
Abstract
We report the 1H 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 data. To help interpret the fentanyl citrate results the dispersion curve for the explosive ammonium nitrate is also presented.
期刊介绍：
The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.
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