Research output: Contribution to journal › Article › peer-review
High-Pressure-High-Temperature Study of Benzene : Refined Crystal Structure and New Phase Diagram up to 8 GPa and 923 K. / Chanyshev, Artem D.; Litasov, Konstantin D.; Rashchenko, Sergey V. et al.
In: Crystal Growth and Design, Vol. 18, No. 5, 02.05.2018, p. 3016-3026.Research output: Contribution to journal › Article › peer-review
}
TY - JOUR
T1 - High-Pressure-High-Temperature Study of Benzene
T2 - Refined Crystal Structure and New Phase Diagram up to 8 GPa and 923 K
AU - Chanyshev, Artem D.
AU - Litasov, Konstantin D.
AU - Rashchenko, Sergey V.
AU - Sano-Furukawa, Asami
AU - Kagi, Hiroyuki
AU - Hattori, Takanori
AU - Shatskiy, Anton F.
AU - Dymshits, Anna M.
AU - Sharygin, Igor S.
AU - Higo, Yuji
N1 - Publisher Copyright: © 2018 American Chemical Society.
PY - 2018/5/2
Y1 - 2018/5/2
N2 - 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 in situ neutron and X-ray diffraction. The crystal structure of deuterated benzene phase II (P21/c 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.
AB - 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 in situ neutron and X-ray diffraction. The crystal structure of deuterated benzene phase II (P21/c 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.
KW - POLYCYCLIC AROMATIC-HYDROCARBONS
KW - ORGANIC-MOLECULES
KW - SOLID BENZENE
KW - MESOPHASE DEVELOPMENT
KW - MURCHISON METEORITE
KW - DEUTERATED BENZENE
KW - RAMAN-SPECTRA
KW - EARLY EARTH
KW - X-RAY
KW - CARBONIZATION
UR - http://www.scopus.com/inward/record.url?scp=85046376301&partnerID=8YFLogxK
U2 - 10.1021/acs.cgd.8b00125
DO - 10.1021/acs.cgd.8b00125
M3 - Article
AN - SCOPUS:85046376301
VL - 18
SP - 3016
EP - 3026
JO - Crystal Growth and Design
JF - Crystal Growth and Design
SN - 1528-7483
IS - 5
ER -
ID: 13072126