Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.

Autor:	Christopher IL; EaSTChem School of Chemistry, The University of Edinburgh, King's Buildings, West Mains Road, Edinburgh, EH9 3FJ, UK. c.r.pulham@ed.ac.uk., Liu X; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Avenue, Didcot, OX11 0DE, UK., Lloyd HJ; EaSTChem School of Chemistry, The University of Edinburgh, King's Buildings, West Mains Road, Edinburgh, EH9 3FJ, UK. c.r.pulham@ed.ac.uk., Bull CL; ISIS Neutron and Muon Source, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Harwell Campus, Didcot, OX11 0QX, UK., Funnell NP; ISIS Neutron and Muon Source, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Harwell Campus, Didcot, OX11 0QX, UK., Portius P; Department of Chemistry, University of Sheffield, S3 7HF, UK., Michalchuk AAL; School of Chemistry, University of Birmingham, Edgbaston, Birmingham, West Midlands, B15 2TT, UK., Kennedy SR; EaSTChem School of Chemistry, The University of Edinburgh, King's Buildings, West Mains Road, Edinburgh, EH9 3FJ, UK. c.r.pulham@ed.ac.uk., Pulham CR; EaSTChem School of Chemistry, The University of Edinburgh, King's Buildings, West Mains Road, Edinburgh, EH9 3FJ, UK. c.r.pulham@ed.ac.uk., Morrison CA; EaSTChem School of Chemistry, The University of Edinburgh, King's Buildings, West Mains Road, Edinburgh, EH9 3FJ, UK. c.r.pulham@ed.ac.uk.
Jazyk:	angličtina
Zdroj:	Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Jun 12; Vol. 26 (23), pp. 16859-16870. Date of Electronic Publication: 2024 Jun 12.
DOI:	10.1039/d4cp01595a
Abstrakt:	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.
Databáze:	MEDLINE
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