1 research outputs found
Liquid-State Structure via Very High-Field Nuclear Magnetic Resonance Discriminates among Force Fields
Deuterium
nuclear magnetic resonance (<sup>2</sup>H NMR) spectra
of labeled molecular liquids obtained at high fields, for example,
|<b>B</b>| = 22.3 T (950 MHz proton NMR), exhibit resolved quadrupolar
splittings that reflect the average orientation of the molecules relative
to <b>B</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 <sup>2</sup>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