The determination of molecular structure of 1,3,5-trichlorobenzene from X-ray diffraction study

The paper reports results of the X-ray diffraction structural studies of liquid 1,3,5-trichlorobenzene, at 358 K, with the use of MoKα radiation of the wavelength λ=0.71069 Å. The observable range of scattering angles was 6°≤2Θ≤120°. The function of reduced radiation intensity was analysed by the reduction method of Blum and Narten. Also for the first time the method of reduction proposed by Mozzi-Warren has been applied to verify the assumed model of the molecule studied and to separate the intra- from intermolecular interactions. Experimental distributions of X-ray scattered intensity were compared with theoretical results predicted by the proposed model of 1,3,5-trichlorobenzene molecule. A good agreement between the theoretical im(S) and experimental functions i(S)=[Ieu(S)/N−∑ucfj2(S)]/g2(S), was obtained on assuming the statistically most probable model of the molecule studied. Mean amplitudes of vibrations 〈uij〉 as a function of CC internuclear distances in 1,3,5-trichlorobenzene molecule were calculated. Analysis of intramolecular interactions between pairs of atoms has been made, taking into account the values of the temperature factors exp[−(〈uij〉/2)S2]. The structural data obtained by X-ray analysis for liquid were discussed. Conclusions concerning the most correct interpretation of experimental data are pointed out.