Complete structural characterization of metallacyclic complexes in solution-phase using simultaneously X-ray diffraction and molecular dynamics simulation

Wide-angle X-ray diffraction and molecular dynamics simulation has been used to perform complete structural characterization of nitromethane solution of a 16-membered gold(I) ring. The joint application of these two methods was an adequate tool to describe not only the structure of the complex but also the solvation properties of the complex in nitromethane and the effect of the solvation on the bulk structure. It has been found that a relatively diffuse slightly distorted solvation shell is formed around the complex, following the shape of the molecule. Nitromethane molecules in the solvation sphere are distributed randomly; no special orientation can be detected. The interaction energy of the complex with nitromethane molecules is attractive. In bulk, besides the antiparallel orientation of the nitromethane molecules, T-shape orientation and long-range order in antidipole orientation can also be detected.