Intermolecular structure of liquid D- tert -butanol by neutron-diffraction data

Neutron-diffraction (ND) measurements are carried out on a high-Q diffractometer for liquid D-tert-butanol at room temperature (RT) and the data are analyzed successfully. The molecular structure of the t-butanol molecule is obtained by using an iterative method by making the radial distribution function zero at the core region. Analysis of available X-ray-diffraction data tells us about the dominant presence of a hexamer closed-chain (ring) cluster in liquid t-butanol at RT, similar to liquid methanol and ethanol at RT. We now find that this average intermolecular structure having H-bonding also reproduces very well the ND data and helps us to obtain intermolecular atom–atom partial pair distribution functions that are well comparable with empirical potential structure refinement model results.