Nitrogen-rich compounds as energetic materials and precusors for novel nitrides

Nitrides have potential for applications with highly inter-est-ing semi-con-duc--ting, photocatalytic and mechanical properties, with a recent industry-led boom in search for efficient synthetic methods and full understanding of properties. The PhD project focusses on the synthesis, characterisation and reactivity study of of N-rich heterocycles and N-rich coor-di-nation compounds of light p-block elements as highly promising precursors of nitrides, and on the development of simple synthetic routes to such nitrides. A more fundamental understanding of reaction pathway to nitrides, and full (electronic, molecular, materials) characterisation is also urgently required. Investigations in this part of the project will be carried out in a collaborative fashion. The N-rich precur-sors are important in their own right, as gas generants, propel-lants, and ligands in metal-containing coordi-nat-ion polymers. Therefore, a selection of high pressure methods, neutron scattering, and thermal methods will be applied to investigate in a collaborative effort dense polymorphs, pressure-induced poly-me-ri-sation, hydrogen-bonding and nitride formation. Molecular properties (struc-ture, polariza-bi-lity, delocali-sat-ion pathways relevant to layer isomorphs of heterocycles) will help predicting material properties. Thermochemical stability and reaction pathways to nitrides will be tested using ab initio calculations.