title: Liquid-State Structure via Very High-Field Nuclear Magnetic Resonance Discriminates among Force Fields.
abstract: Deuterium nuclear magnetic resonance ((2)H NMR) spectra of labeled molecular liquids obtained at high fields, for example, |B| = 22.3 T (950 MHz proton NMR), exhibit resolved quadrupolar splittings that reflect the average orientation of the molecules relative to B. Those residual nuclear spin interactions exhibited by benzene and chloroform provide an experimental determination of the leading tensor component of the pair correlation function for these two molecular liquids. In this way, very high-field (2)H NMR may be used to extract unambiguous information about liquid-state structure. Additionally, replicating the experimentally derived pair correlation function using molecular dynamics simulations provides a critical test of simulation force fields.
authors.affiliation: Department of Chemistry, University of North Carolina at Chapel Hill , Chapel Hill, North Carolina 27599, United States.
authors.forename: Edward T
authors.initials: ET
authors.lastname: Samulski
authors.affiliation: Department of Chemistry, University of North Carolina at Chapel Hill , Chapel Hill, North Carolina 27599, United States.
authors.forename: Chi-Duen
authors.initials: CD
authors.lastname: Poon
authors.affiliation: Department of Chemistry, University of North Carolina at Chapel Hill , Chapel Hill, North Carolina 27599, United States.
authors.forename: Leah M
authors.initials: LM
authors.lastname: Heist
authors.affiliation: Department of Materials Science, University of Patras , Patras 26110, Greece.
authors.forename: Demetri J
authors.initials: DJ
authors.lastname: Photinos
keywords: benzene; chloroform; deuterium NMR; magnetic orientation; molecular liquids