1 research outputs found
High-Pressure–High-Temperature Study of Benzene: Refined Crystal Structure and New Phase Diagram up to 8 GPa and 923 K
The high-temperature structural properties
of solid benzene were
studied at 1.5–8.2 GPa up to melting or decomposition using
multianvil apparatus and <i>in situ</i> neutron and X-ray
diffraction. The crystal structure of deuterated benzene phase II
(<i>P</i>2<sub>1</sub>/<i>c</i> unit cell) was
refined at 3.6–8.2 GPa and 473–873 K. Our data show
a minor temperature effect on the change in the unit cell parameters
of deuterated benzene at 7.8–8.2 GPa. At 3.6–4.0 GPa,
we observed the deviation of deuterium atoms from the benzene ring
plane and minor zigzag deformation of the benzene ring, enhancing
with the temperature increase caused by the displacement of benzene
molecules and decrease of van der Waals bond length between the π-conjuncted
carbon skeleton and the deuterium atom of adjacent molecule. Deformation
of benzene molecule at 723–773 K and 3.9–4.0 GPa could
be related to the benzene oligomerization at the same conditions.
In the pressure range of 1.5–8.2 GPa, benzene decomposition
was defined between 773–923 K. Melting was identified at 2.2
GPa and 573 K. Quenched products analyzed by Raman spectroscopy consist
of carbonaceous material. The defined benzene phase diagram appears
to be consistent with those of naphthalene, pyrene, and coronene at
1.5–8 GPa