The structure of liquid pyrrole and solutions of benzene in pyrrole and methylamine: N-H··pi interactions in the liquid state

The aim of this proposal is to determine the structure of pure liquid pyrrole and solutions of benzene in liquid methylamine and pyrrole. From this study, we expect gain new understanding of N-H···pi and N(-H)···H-C weak hydrogen bonds, with wide practical and fundamental implications across the chemical, physical and biological sciences. This work will exploit thorough H/D isotope substitution and the wide Q-range of NIMROD. The latter is important to establish the extent of any local molecular clustering. We will use empirical potential structure refinement (EPSR) to analyse our data, complemented by classical Monte Carlo simulations.