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The Structure of Liquid Tetrahydrofuran

2006; American Chemical Society; Volume: 128; Issue: 15 Linguagem: Inglês

10.1021/ja0583057

1943-2984

Daniel T. Bowron, John Finney, Alan K. Soper,

Solid-state spectroscopy and crystallography

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.