Sandwiching high energy frameworks by taking advantage of π-philic molecular recognition

The deposited data was collected as part of the research project entitled: “Investigation of the effect of additives to ammonium nitrate-based explosives on their shock sensitivity". This study was funded by the National Science Centre in the frame of the Preludium Bis-2 scientific project, grant no. 2020/39/O/ST5/03293 the Polish National Agency For Academic Exchanges (NAWA) PRELUDIUM BIS 2 foreign doctoral internship programme grant no. BPN/PRE/2022/1/00043.

The main thrust of the work is to use non-covalent π-π interactions between planar anions and aromatic cations to construct layered structures. The work points out that traditional materials containing polynitro or nitro groups are often characterised by thermal instability due to the lack of effective stabilising mechanisms. In response to this, the synthesis of salts in which anions (e.g. tetrazolium derivatives) and cations (e.g. 1,2,4-triazolium derivatives) alternate to form layers stabilised by π-philic interactions and a hydrogen bonding.

The crystallographic structures of the obtained compounds (ISEM-1 to ISEM-6) revealed ordered layered arrangements, resembling the architecture of TATB, a benchmark stable explosive. Physicochemical property measurements were accompanied by thermal analysis (TGA/DSC), showing decomposition temperatures above 200°C and low sensitivity to impact (>30 J) and friction (>360 N).

The developed methodology opens up new possibilities for designing materials that combine high performance with safety in use. Further research could focus on optimising the geometry of π-stacked systems and implementing additional non-covalent interactions to further improve properties.

The dataset consists of the following files:

DSC ISEM-2 -  raw data from the results of thermal decomposition with a heating rate of 5 °C min−1 for sample ISEM-2. The decomposition points (onset temperature) were obtained on a differential scanning calorimeter (TA Instruments Company, Model: Q2000).

HNMR ISEM-2 - raw data from from the results of 14NNMR spectrum of compound ISEM-2. Spectra were recorded using a 500 MHz (Bruker AVANCE 500) NMR spectrometer operating at 500.19 MHz.

CNMR ISEM-2 - raw data from from the results of 13CNMR spectrum of compound ISEM-2. Spectra were recorded using a 500 MHz (Bruker AVANCE 500) NMR spectrometer operating at 125.78 MHz.

NNMR ISEM-2 - raw data from from the results of 1HNMR spectrum of compound ISEM-2. Spectra were recorded using a 500 MHz (Bruker AVANCE 500) NMR spectrometer operating at 36.14 MHz.

IS-FS - raw data from the results of friction and impact sensitivity tests. The impact and friction sensitivities were determined by using a standard BAM drop hammer and BAM friction tester.