| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Michalchuk, Adam
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (9/9 displayed)
- 2024Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolonecitations
- 2023High-pressure Structural Studies and Pressure-induced Sensitisation of 3,4,5-trinitro-1H-pyrazolecitations
- 2023Shared metadata for data-centric materials sciencecitations
- 2022Dispersive x-ray absorption spectroscopy for time-resolved in situ monitoring of mechanochemical reactionscitations
- 2022Unintended rate enhancement in mechanochemical kinetics by using poly(methyl methacrylate) jarscitations
- 2022Plastically bendable organic crystals for monolithic and hybrid micro‐optical circuitscitations
- 2021Monitoring mechanochemical processes in situ and in real timecitations
- 2021High-pressure reversibility in a plastically flexible coordination polymer crystalcitations
- 2020A Mechanistic Perspective on Plastically Flexible Coordination Polymerscitations
Places of action
| Organizations | Location | People |
|---|
article
Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone
Abstract
We report the preparation of a co-crystal formed between the energetic molecule 3-nitro-1,2,4-triazol-5-one (NTO) and 4,4’-bipyridine (BIPY), that has been structurally characterised by high-pressure single crystal and neutron powder diffraction data up to 5.93 GPa. No phase transitions or proton transfer were observed up to this pressure. At higher pressures the crystal quality degraded and the X-ray diffraction patterns showed severe twinning, with the appearance of multiple crystalline domains. Computational modelling indicates that the colour changes observed on application of pressure can be attributed to compression of the unit cell that cause heightened band dispersion and band gap narrowing that coincides with a shortening of the BIPY π…π stacking distance. Modelling also suggests that the application of pressure induces proton migration along an N-H…N intermolecular hydrogen bond. Impact-sensitivity measurements show that the co-crystal is less sensitive to initiation than NTO, whereas computational modelling suggests that the impact sensitivities of NTO and the co-crystal are broadly similar.