Spahr Dominik, Bykova Elena, Bayarjargal Lkhamsuren, Bykov Maxim, Brüning Lukas, Kovalev Valentin, Milman Victor, Giordano Nico, Liermann Hanns-Peter, Winkler Björn
Goethe University Frankfurt, Institute of Geosciences, Altenhöferallee 1, 60438, Frankfurt, Germany.
Goethe University Frankfurt, Institute of Inorganic and Analytical Chemistry, Max-von-Laue-Straße 7, 60438, Frankfurt, Germany.
Chemistry. 2025 Sep 5;31(50):e202501964. doi: 10.1002/chem.202501964. Epub 2025 Jul 9.
Single crystals of carbonic acid (HCO) were synthesized in a laser-heated diamond anvil cell at moderate pressures between 5 and 13 GPa by reacting HO with CO. Its monoclinic crystal structure (P2/n with Z = 4) has been obtained from synchrotron single-crystal X-ray diffraction experiments at ≈8 GPa. The positions of the hydrogen atoms have been determined from the experimental data. Density functional theory-based calculations in combination with experimental Raman spectroscopy confirmed the structural model derived from the diffraction data. This is the first single-crystal structure solution of water-free carbonic acid, HCO. The structural model provided here differs from structural models reported earlier for lower pressures derived from neutron powder diffraction data.
通过使H₂O与CO₂反应，在5至13 GPa的中等压力下于激光加热金刚石砧盒中合成了碳酸（H₂CO₃）的单晶。其单斜晶体结构（P2₁/n，Z = 4）是通过在约8 GPa下进行的同步辐射单晶X射线衍射实验获得的。氢原子的位置已根据实验数据确定。基于密度泛函理论的计算结合实验拉曼光谱证实了从衍射数据得出的结构模型。这是无水碳酸H₂CO₃的首个单晶结构解析。此处提供的结构模型与早期从中子粉末衍射数据得出的较低压力下的结构模型不同。
