{"title":"In-situ high pressure study of hydrogen-bonded energetic material N-nitropyrazole","authors":"","doi":"10.1016/j.cplett.2024.141501","DOIUrl":null,"url":null,"abstract":"<div><p>The study investigated the behavior of N-nitropyrazole (1-NP, C<sub>3</sub>H<sub>3</sub>N<sub>3</sub>O<sub>2</sub>) under high pressure using a diamond anvil cell, Raman spectroscopy, and simulation calculations. The pressure–volume relationship of the sample, molecular interactions, and changes in optical Raman were analyzed. The Raman experiments revealed abnormal vibration intensities and a discontinuity in peak position at 2.2 GPa. For instance, the C-H stretching vibration produces a new vibration peak under pressure, and the NO<sub>2</sub> torsion mode continues to red shift beyond 2.2 GPa. These observations suggest that the crystal’s phase transition results from the distortion of its hydrogen-bonded network structure. The pressure relief experiment confirms the reversibility of the phase transition.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424004433","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The study investigated the behavior of N-nitropyrazole (1-NP, C3H3N3O2) under high pressure using a diamond anvil cell, Raman spectroscopy, and simulation calculations. The pressure–volume relationship of the sample, molecular interactions, and changes in optical Raman were analyzed. The Raman experiments revealed abnormal vibration intensities and a discontinuity in peak position at 2.2 GPa. For instance, the C-H stretching vibration produces a new vibration peak under pressure, and the NO2 torsion mode continues to red shift beyond 2.2 GPa. These observations suggest that the crystal’s phase transition results from the distortion of its hydrogen-bonded network structure. The pressure relief experiment confirms the reversibility of the phase transition.
期刊介绍:
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.