Liquid-State Structure via Very High-Field Nuclear Magnetic Resonance Discriminates among Force Fields

Edward T Samulski; Chi-Duen Poon; Leah M Heist; Demetri J Photinos

doi:10.1021/acs.jpclett.5b01737

Liquid-State Structure via Very High-Field Nuclear Magnetic Resonance Discriminates among Force Fields

J Phys Chem Lett. 2015 Sep 17;6(18):3626-31. doi: 10.1021/acs.jpclett.5b01737. Epub 2015 Sep 3.

Authors

Edward T Samulski¹, Chi-Duen Poon¹, Leah M Heist¹, Demetri J Photinos²

Affiliations

¹ Department of Chemistry, University of North Carolina at Chapel Hill , Chapel Hill, North Carolina 27599, United States.
² Department of Materials Science, University of Patras , Patras 26110, Greece.

PMID: 26722733
DOI: 10.1021/acs.jpclett.5b01737

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.

Keywords: benzene; chloroform; deuterium NMR; magnetic orientation; molecular liquids.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.