Structure Determinations of Methyl- and Fluoromethyl Nitrate XCH2ONO2 (X = H, F) in the Solid and Gaseous Phases

固相和气相硝酸甲酯和氟甲酯 XCH2ONO2 (X = H, F) 的结构测定

• 批准号: 416982996
• 负责人: Professor Dr. Konstantin Karaghiosoff
• 金额: --
• 依托单位: Department Biochemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2018
• 资助国家: 德国
• 起止时间: 2017-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/416982996?language=en
• 关键词: Structure; Determinations; Methyl; Fluoromethyl; Nitrate

We propose to study the structures of methyl nitrate (H3CONO2) and fluoromethyl nitrate (FH2CONO2) experimentally in the solid state and the gas phase. Methyl nitrate is the parent molecule for organic nitrates and thus of fundamental interest. With fluoromethyl nitrate we aim at understanding the role of substitution with the extremely electronegative fluorine group. The structural data will serve to understand the different behaviour and the different sensitivity of these highly energetic materials. There is so far only a microwave spectroscopy study on methyl nitrate, but otherwise there are no structural data available for these two compounds. We plan to elucidate their crystal structures by applying suitable crystallization techniques to these liquid substances in order to gain crystals for X-ray diffraction that lead to resolvable structures of the solid state. We also plan to explore the experimental gas phase by electron diffraction experiments and analysis of the diffraction data – also by joint analysis of diffraction data and rotational constants, and if necessary with sophisticated dynamic descriptions of the molecules. The optimisation of the sample preparation will be performed in Munich, but the samples for structural chemistry studies have to be prepared by an experienced person from the Munich labs in Bielefeld, as both compounds are sensitive to shock and friction and are explosives. The structural chemistry experiments will be carried out in the core facility GED@BI (Centre of Gas Electron Diffraction and Small Molecule Structures) in Bielefeld and will be accompanied by high level quantum-chemical methods.

我们建议在固态和气相下通过实验研究硝酸甲酯 (H3CONO2) 和硝酸氟甲酯 (FH2CONO2) 的结构。硝酸甲酯是有机硝酸酯的母体分子，因此具有重要意义。对于硝酸氟甲酯，我们的目标是了解极负电性氟基团取代的作用。结构数据将有助于了解这些高能材料的不同行为和不同敏感性。迄今为止，仅对硝酸甲酯进行了微波光谱研究，但除此之外，还没有这两种化合物的结构数据。我们计划通过对这些液体物质应用合适的结晶技术来阐明它们的晶体结构，以获得用于 X 射线衍射的晶体，从而获得可解析的固态结构。我们还计划通过电子衍射实验和衍射数据分析来探索实验气相，同时还通过衍射数据和旋转常数的联合分析，并在必要时对分子进行复杂的动态描述。样品制备的优化将在慕尼黑进行，但结构化学研究的样品必须由来自比勒费尔德慕尼黑实验室的经验丰富的人员制备，因为这两种化合物对冲击和摩擦敏感，并且是爆炸物。结构化学实验将在比勒费尔德的核心设施 GED@BI（气体电子衍射和小分子结构中心）进行，并采用高水平的量子化学方法。