Abstract
Abstract Neutron diffraction measurements on 34S/natS isotopically substituted (natS: natural abundance) 6.9 mol% *S8 solutions in CS2 (natural abundance for both S and C atoms) have successfully been carried out in order to examine the possibility of the 34S/natS isotopic difference method neutron diffraction for liquid samples and to obtain novel structural insights into both intramolecular structure and the solvation structure of S8 molecule in concentrated CS2 solutions. Intramolecular structural parameters within the S8 molecule as well as the intermolecular parameters concerning the nearest neighbor *S⋯CS2 interaction have been determined through the least squares fitting analysis of the observed difference interference function, ΔS(Q), which has been derived from the numerical difference between scattering cross sections observed for *S8 with 34S-enriched and natural S solutions in natural CS2. MD simulations were performed with newly developed force field parameters for sulfur atoms in S8 molecule. The results derived by the simulations adequately agree with the neutron experiments.
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