Behavior of Occupied and Void Space in Molecular Crystal Structures at High Pressure.

ABSTRACT: We report a Monte Carlo algorithm for calculation of occupied ("network") and unoccupied ("void") space in crystal structures. The variation of the volumes of the voids and the network of intermolecular contacts with pressure sensitively reveals discontinuities associated with first- and second-order phase transitions, providing insights into the effect of compression (and, in principle, other external stimuli) at a level between those observed in individual contact distances and the overall unit cell dimensions. The method is shown to be especially useful for the correlation of high-pressure crystallographic and spectroscopic data, illustrated for naphthalene, where a phase transition previously detected by vibrational spectroscopy, and debated in the literature for over 80 years, has bee

SUBMITTER: Wilson CJG 

PROVIDER: S-EPMC9007411 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature