Bowron Daniel T, Finney John L, Soper Alan K
ISIS Facility, CCLRC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, UK.
J Am Chem Soc. 2006 Apr 19;128(15):5119-26. doi: 10.1021/ja0583057.
Hydrogen/deuterium isotopic substitution neutron diffraction techniques have been used to measure the structural correlation functions of liquid tetrahydrofuran at room temperature. Empirical potential structure refinement (EPSR) has been used to build a three-dimensional model of the liquid structure that is consistent with the experimental data. Analysis to the level of the orientational correlation functions shows that the liquid displays a preference for T-like configurations between the tetrahydrofuran molecules, a local structure that results in void-like regions of approximately 1.25 angstroms radius within the bulk liquid. The surface chemistry of these voids suggests a slightly positive electrostatic character. These findings are consistent with the known propensity of the liquid to solvate free electrons.
氢/氘同位素取代中子衍射技术已被用于测量室温下液态四氢呋喃的结构关联函数。经验势能结构精修（EPSR）已被用于构建与实验数据一致的液体结构三维模型。对取向关联函数水平的分析表明，该液体在四氢呋喃分子之间表现出对T型构型的偏好，这种局部结构在本体液体中导致半径约为1.25埃的类空区域。这些空穴的表面化学性质表明其具有略微正的静电特性。这些发现与该液体已知的溶剂化自由电子的倾向一致。
