High-Pressure Structural Behavior of para -Xylene
High-Pressure Structural Behavior of para -Xylene
复制标题
对二甲苯的高压结构行为
DOI：
10.1021/acs.cgd.2c00249
复制
发表时间：
2022
影响因子：
3.8
通讯作者：
Konar S
中科院分区：
文献类型：
--
作者：
Konar S
用高压中子粉末衍射研究了全氘代对二甲苯（C_8D_（10））的晶体结构，对二甲苯在室温和约100 ℃下属于单斜晶系（P_21/n空间群）。0.1 GPa。该结构与已知的低温形式一致。在0.11（1）~ 4.72（2）GPa的压力范围内没有观察到进一步的相变。对氢化对二甲苯进行了补充的高压单晶衍射实验，确认了指定的空间群P21/n。获得了等温状态方程[体积模量，B 0 = 3.5（4）GPa]，并研究了材料的结构变化作为压力的函数。本实验研究得到了色散校正密度泛函理论计算的支持。
A high-pressure neutron powder diffraction study was conducted on perdeuteratedpara-xylene (C8D10).para-Xylene crystallizes in the monoclinic crystal system (space groupP21/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 hydrogenouspara-xylene confirming the assigned space groupP21/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.