A relation between X-ray diffraction based liquid structure and packing coefficient

Abstract

A relation between the liquid structure and the molecules packing coefficient has been derived on the grounds of the experimental results of X-ray diffraction studies. The packing coefficientk was assumed to be a criterion of correctness of the structural models of 2-methyl-1-propanol and 2-methyl-2-propanol based on experimental results. This coefficient was estimated from the specific volumes of moleculesV ₀, volumes of elementary pseudocellsV and the number of molecules comprised into these pseudocells. The volumesV of pseudocells were estimated from the same X-ray diffraction pattern as was used for determination of the liquid structure. The determined values of the packing coefficient support the chain-like structure of associates of liquid 2-methyl-1-propanol and reject the chain-like structure for liquid 2-methyl-2-propanol.