X-ray diffraction study of the structure of 1-propanol at -25DegreesC
Abstract
Molybdenum K X-radiation, monochromated by an NaCl single crystal, was scattered in 1-propanol at -25DegreesC. The angular distribution of the scattered X-ray intensity was determined and used for the calculation of the experimental pair function. On the basis of some models of the structure of liquid 1-propanol, the theoretical curves of pair functions were calculated and then compared to the experimental curve. The most probable model of the liquid is that of statistically distributed chains of 1-propanol molecules. Such chains are created by intermolecular bonds of the O-H. . .O type, the length of which is 2.65 A. The angles between the O. . .O bonds have a value between 100 and 110Degrees. In this model the oxygen and equivalent carbon atoms all lie in the same plane, and the carbon atoms of the individual molecules are in parallel planes, inclined at an angle of 80Degrees to the oxygen-containing plane. The inhibited rotation of the (CH2)2CH3 group around the O-C(1) bond and the free rotation of the CH3 group around the C(2)-C(3) bond are possible.