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Role of hydrogen bonding in modifications of impact sensitivities of high energetic materials: evidence from crystal structures and quantum chemical calculations

The development of new classes of high energetic materials (HEM) with high efficiency and low impact sensitivity is in the focus of numerous experimental and theoretical studies [1]. However, the high efficiency of HEM molecules is usually related to the high sensitivity towards detonation [2]. It is known that the sensitivity of HEM molecules towards detonation depends on many factors, including oxygen balance, energy content, and positive values of electrostatic potential above the central regions of the molecular surface. Analysis of positive values of molecular electrostatic potentials (MEP) showed to be an excellent tool in the assessment of impact sensitivities of high energetic molecules since positive values of MEP above the central regions of molecules are associated with high sensitivity towards detonation of HEM molecules [2]. Here we analysed the influence of hydrogen bonding on the values of the electrostatic potentials of fragments of HEM molecules extracted from crystal structures [3].