Pressure and temperature effects in lattice dynamics: 1,4-dibromonaphthalene Original Research Article

Raman phonon spectra of the quasi-linear crystal 1,4-dibromonaphthalene (DBrN) have been recorded as a function of temperature (ambient pressure) and in the pressure range 0–12.5 GPa at room temperature. No phase transition has been detected up to the maximum pressure studied. Quasi-harmonic lattice dynamics calculations, based on intermolecular atom–atom potentials, reproduce well the ambient p, T crystal structure and the pressure and temperature dependence of the Raman-active lattice phonons. The high stability to pressure of the quasi-one-dimensional molecular packing of DBrN is semi-empirically rationalized by comparison to similar systems undergoing pressure-induced phase transitions.