苯并氧化呋咱静高压下的拉曼光谱研究

发布时间：2018-06-06 18:40

本文选题：苯并氧化呋咱 + 高压　；参考：《渤海大学》2017年硕士论文

【摘要】：含能材料在军事国防、工业发展、航空航天甚至医学研究等方面都有着广阔的应用和深远的影响,与其它含能材料相比,呋咱类含能化合物具有密度大、含氮量高的优势,且具有更为理想的热爆炸性能。氧化呋咱更是具有更高的能量密度,作为此类化合物的代表,苯并氧化呋咱将一个氧化呋咱基替代硝基连入苯环,可以在增加能量的同时提高热稳定性和安全性。基于这一性质,设计合成新的性能更为优良的苯并氧化呋咱类含能化合物十分有价值。因此,对于苯并氧化呋咱性能的研究尤为重要,而高压下苯并氧化呋咱的性质和振动情况研究将为此提供理论依据。本文对苯并氧化呋咱晶体在高压下的振动情况及特性进行了探究,主要分为两大部分,第一部分利用激光拉曼光谱技术以及蓝宝石对顶砧装置对苯并氧化呋咱晶体进行扫描及光谱采集。共扫描了在常温下,从常压到1653MPa共六组不同压力下苯并氧化呋咱的拉曼光谱,结合前人研究成果分析所采集光谱的拉曼峰振动频率归属于哪种振动模式,分析苯并氧化呋咱的拉曼特征峰。通过分析苯并氧化呋咱拉曼特征峰的频移及劈裂情况,判断不同压力下苯并氧化呋咱晶体的相变情况。发现苯并氧化呋咱共有13个拉曼特征峰,主要由苯环振动、C=C振动、C-H振动、C-C振动引起。由于拉曼特征峰在445.95MPa压力下出现了突然的蓝移及峰宽的变化,由此判定苯并氧化呋咱晶体在此压力下出现相变。第二部分利用Gaussian09计算了常温常压下单个苯并氧化呋咱分子的拉曼光谱。利用GaussView构建苯并氧化呋咱分子模型,计算常温常压下苯并氧化呋咱的拉曼光谱,并与实验光谱进行比较分析。理论计算光谱在实验范围内共出现十三条特征拉曼峰,且各个峰的频率与实验光谱可以一一对应,模拟计算的拉曼特征峰振动情况与实验拉曼特征峰的归属基本相同。
[Abstract]:Energetic materials have broad applications and far-reaching effects in military defense, industrial development, aerospace and even medical research. Compared with other energetic materials, furoxan energetic compounds have the advantages of high density and high nitrogen content. And it has better thermal explosion performance. Furoxan has a higher energy density. As a representative of this kind of compounds, benzofuroxan connects a nitrofuroxan group to the benzene ring, which can increase the energy and improve the thermal stability and safety. Based on this property, it is very valuable to design and synthesize new and better benzofuroxan energetic compounds. Therefore, the study on the properties of benzofuroxan is particularly important, and the study on the properties and vibration of benzofuroxan under high pressure will provide a theoretical basis for this. In this paper, the vibration and characteristics of benzofuroxan crystal under high pressure are investigated. In the first part, the laser Raman spectroscopy and sapphire anvil were used to scan and collect the benzofuroxan crystal. Six groups of Raman spectra of benzofuroxan at different pressures from atmospheric pressure to 1653MPa were scanned at room temperature. The vibrational frequency of the Raman peak of the collected spectrum was analyzed according to the previous research results. The Raman characteristic peaks of benzofuroxan were analyzed. By analyzing the frequency shift and splitting of the Raman characteristic peak of benzofuroxan, the phase transition of the benzofuroxan crystal under different pressures was determined. It is found that there are 13 Raman characteristic peaks in benzofuroxan, which are mainly caused by the C-C vibration and C-H vibration of benzene ring. Because of the sudden blue shift and the change of the width of the Raman characteristic peak at 445.95 MPA, the phase transition of the benzofuroxan crystal is determined. In the second part, the Raman spectra of a single benzofuroxan molecule at room temperature and atmospheric pressure were calculated by Gaussian09. The molecular model of benzofuroxan was constructed by GaussView. The Raman spectra of benzofuroxan were calculated at room temperature and atmospheric pressure, and were compared with experimental spectra. There are thirteen characteristic Raman peaks in the experimental range, and the frequency of each peak can correspond to the experimental spectrum one by one. The vibration of the simulated Raman characteristic peak is basically the same as that of the experimental Raman characteristic peak.
【学位授予单位】：渤海大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：TQ560.1;O657.37

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