@article{d85f652aeb7e480ab441e1247c311e80,
title = "High-Pressure Structural Behavior of para-Xylene",
abstract = "A high-pressure neutron powder diffraction study was conducted on perdeuterated para-xylene (C8D10). para-Xylene crystallizes in the monoclinic crystal system (space group P21/n) at ambient temperature and ca. 0.1 GPa. The structure is consistent with the known low-temperature form. No further phase transitions were observed in the pressure range 0.11(1)-4.72(2) GPa. A complementary high-pressure single-crystal diffraction experiment was performed on hydrogenous para-xylene confirming the assigned space group P21/n. An isothermal equation of state was obtained [bulk modulus, B0 = 3.5(4) GPa] and structural changes of the material have been investigated as a function of pressure. This experimental study is supported by dispersion-corrected density functional theory calculations. ",
author = "Sumit Konar and Hobday, {Claire L.} and Bull, {Craig L.} and Funnell, {Nicholas P.} and Chan, {Qi Feng} and Angela Fong and Nurunnisa Atceken and Pulham, {Colin R.}",
note = "Funding Information: All neutron powder diffraction data were collected on the PEARL beamline at ISIS Neutron and Muon Source ( 10.5286/ISIS.E.RB1920618 ). We thank Christopher Ridley (ISIS, STFC) for his help in performing the high-pressure neutron experiments on PEARL. We are grateful to the UK Materials and Molecular Modeling Hub for computational resources, which is partially funded by EPSRC. Further thanks are given to the Edinburgh Compute and Data Facilities (ECDFs) for additional computational resources. C.L.H. thanks the University of Edinburgh for the award of a Christina Miller Research Fellowship and Chancellor{\textquoteright}s Fellowship. N.A. thanks the Turkish Ministry of National Education for funding her PhD at the University of Edinburgh. Publisher Copyright: {\textcopyright} 2022 The Authors. Published by American Chemical Society.",
year = "2022",
month = apr,
day = "27",
doi = "10.1021/acs.cgd.2c00249",
language = "English",
journal = "Crystal Growth and Design",
issn = "1528-7483",
publisher = "American Chemical Society",
}