Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study

The local structure of the hydration of pyrazole has been analysed through static and dynamical microsolvation models described by quantum mechanical methods. Then, a reliable classical force field of pyrazole has been obtained on the basis of the quantum mechanical results and the dynamical properties of aqueous pyrazole solutions have been studied by molecular dynamics simulations. Finally, the structure of pyrazole–water solutions at different concentrations has been investigated by energy dispersive X-ray diffraction and experimental results have been compared to calculations. This comparison provides both a tool for interpretation of experiments and a way to validate the computational protocol.