THE STRUCTURE OF PURE TERTIARY BUTANOL

The technique of second-order difference neutron scattering with hydro gen/deuterium isotopic substitution has been used to measure the inter molecular structural correlations in pure liquid tertiary butanol. The newly developed technique of empirical potential structure refinement has been used to perform a detailed structural analysis of the result ing partial distribution functions, providing a means by which a full set of interatomic partial distribution functions consistent with the experimental data can be extracted. A comparison with our experimental results is made for a Monte Carlo model produced using fixed potentia ls as in earlier simulations of this alcohol system, and for the model which results from our procedure. The results suggest that the extent of intermolecular hydrogen bonding, although significant, is less dom inant than generally accepted.