Mei Q, Siewenie J E, Benmore C J, Ghalsasi P, Yarger J L
IPNS and APS Divisions, Argonne National Laboratory, Illinois 60439, USA.
J Phys Chem B. 2006 May 25;110(20):9747-50. doi: 10.1021/jp060692z.
Spallation neutron and high-energy X-ray diffraction experiments have been performed to investigate the local structure of the glacial and supercooled liquid states in triphenyl phosphite. The observed diffraction patterns have been interpreted using a Reverse Monte Carlo modeling technique. The results show that the glacial state forms unusually weak intermolecular hydrogen bonds between an oxygen atom connected to a phenyl ring and an adjacent phenyl ring aligned in an approximately antiparallel configuration. The structure is very different from the hexagonal crystal which is characterized by two weaker hydrogen bonds between linear arrays of molecules which are offset from each other and packed in a hexamer arrangement.
已经进行了散裂中子和高能X射线衍射实验，以研究亚磷酸三苯酯中冰态和过冷液态的局部结构。使用反向蒙特卡罗建模技术对观察到的衍射图案进行了解释。结果表明，冰态在连接苯环的氧原子与以近似反平行构型排列的相邻苯环之间形成异常弱的分子间氢键。该结构与六方晶体非常不同，六方晶体的特征是分子线性阵列之间有两个较弱的氢键，这些分子阵列相互错开并以六聚体排列堆积。
