Parker Stewart F, Fortes A Dominic, Nye Daniel W, Day Sarah J, Kuck Dietmar
ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, OX11 0QX, UK.
Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.
Chemistry. 2023 Oct 13;29(57):e202302057. doi: 10.1002/chem.202302057. Epub 2023 Sep 11.
The structure and vibrational spectroscopy of centrohexaindane, 1, was investigated. This unusual molecule has a quaternary carbon atom that is coordinated to four further such quaternary carbon atoms as its core, each pair of which is bonded to an ortho-phenylene unit. Previous NMR studies have shown that the molecule has tetrahedral (T ) symmetry in solution. The infrared and Raman spectra of chloroform and deuterochloroform solutions of 1 are completely in agreement with this conclusion, as the only modes that are visible are those allowed for T symmetry. This is not the case in the solid state: X-ray powder diffraction indicates that the unit cell is triclinic or monoclinic with a volume in excess of 4000 Å . The vibrational spectroscopy is consistent with C site symmetry and the presence of at least two molecules in the primitive cell. It is likely that the space group is centrosymmetric.
对中心六氢茚（1）的结构和振动光谱进行了研究。这种不寻常的分子有一个季碳原子，该季碳原子作为核心与另外四个这样的季碳原子配位，每对季碳原子都与一个邻亚苯基单元相连。先前的核磁共振研究表明，该分子在溶液中具有四面体（T）对称性。1在氯仿和氘代氯仿溶液中的红外光谱和拉曼光谱与这一结论完全一致，因为唯一可见的模式是T对称性允许的模式。在固态中情况并非如此：X射线粉末衍射表明晶胞为三斜晶系或单斜晶系，体积超过4000 Å。振动光谱与C位对称性以及原胞中至少存在两个分子一致。空间群很可能是中心对称的。
