Equation of state and structural characterization of Cu4I4{PPh2(CH2CH = CH2)}4 under pressure

ABSTRACTCombined high pressure single crystal X-ray diffraction experiments and ab initio simulations based on the density functional theory have been performed on a copper(I) iodide cluster formulated [Cu4I4{PPh2(CH2CH = CH2)}4] under high pressure up to 5 GPa. An exhaustive study of compressibility has been done by means of determination of isothermal equations of state and structural changes with pressure at 298 K taking advantage of the single crystal is more precise than powder X-ray diffraction for this type of experiments. It allows us to report the evidence of the existence of an isostructural phase transition of second order at 2.3 GPa not detected so far.