Ab-initio energy calculation and X-ray diffraction in the study of the disordered N(CH3)4ClO4 structure

Single crystal X-ray diffraction in N(CH3)4ClO4 reveals two distinct sets of reflections. Neglecting the set a few and weak reflections called “satellites” a disordered structural model can be satisfactorily refined. The “satellites” can be explained by considering an orientational correlation between nearest ClO4 disordered molecules. Ab-initio energy calculation reinforce the results obtained after X-ray experiments.