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

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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.