Kohara Shinji, Takata Masaki, Matsumoto Kazuhiko, Hagiwara Rika, Suzuya Kentaro, Morita Hidetoshi, Siewenie Joan E, Benmore Chris J
Research and Utilization Division, Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan.
J Chem Phys. 2008 Jul 7;129(1):014512. doi: 10.1063/1.2944269.
The structure of liquid Cs(FH)(2.3)F was revealed using a combination of high-energy x-ray and neutron diffraction measurements. We found that the strongest intermolecular H-F hydrogen bonds at an average distance of 1.36 A are accompanied by the formation of a high degree of bending of the oligomer chain in the melt, with [angle]FHF=150 degrees . A reverse Monte Carlo simulation showed that the average number of atoms per chain is 4.4. A detailed chain analysis of the atomic configuration revealed that (FH)(2)F(-) oligomer chains are the major entities in the liquid, and asymmetrical FHF(-) are formed owing to the strong H-F hydrogen bonds. The results suggest that an average of one or two HF molecules bond to each of the 11 fluorine atoms surrounding a cesium ion.
通过结合高能X射线和中子衍射测量揭示了液态Cs(FH)(2.3)F的结构。我们发现，平均距离为1.36埃的最强分子间H-F氢键伴随着熔体中低聚物链的高度弯曲形成，其中∠FHF = 150度。反向蒙特卡罗模拟表明，每条链的平均原子数为4.4。对原子构型的详细链分析表明，(FH)(2)F(-)低聚物链是液体中的主要实体，并且由于强H-F氢键形成了不对称的FHF(-)。结果表明，平均一两个HF分子与围绕铯离子的11个氟原子中的每一个键合。
