Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5403951 | Journal of Luminescence | 2007 | 7 Pages |
Abstract
High-resolution infrared (IR) spectroscopy has been used to investigate the pressure-induced (0-11Â kbar) polymorphic phase transition of crystalline para-terphenyl at low temperature (25Â K). A number of doublet bands observed in low-pressure triclinic p-terphenyl were observed to coalesce in the high-pressure monoclinic phase. The coalescing of doublet bands was attributed to changes in factor group (Davydov) splittings associated with the transition from a low-pressure triclinic phase to a high-pressure monoclinic phase. The bands that 'disappear' also do not correlate with frequency changes associated with changes in molecular symmetry. Molecular dynamics (MD) simulations at low temperature (20Â K) yield a non-planar average molecular structure for the high-pressure monoclinic phase, in contrast to the high-temperature monoclinic phase. The MD simulations also reveal a broadening of the distribution of ring torsion angles near the triclinic-monoclinic phase transition pressure.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Bohdan Schatschneider, Eric L. Chronister,