Intermolecular association in liquid acetamide as studied by X-ray scattering and ab-initio calculation

A structural investigation of liquid acetamide was performed at 346 K by X-ray scattering and ab-initio calculation. The experimental data were analyzed to yield the structure factor SM (q) and the pair correlation function gL(r) of this liquid. A second order perturbation theory based on the Moller-Plesset partition (MP2) and the relatively large 6-311 g** basis was used to optimize the minimum energy structures of the monomer; and some possible clusters including one, two or three H-bonds. Among a large variety of dimers, trimers and one tetramer, it has been shown that some of them describe the intermolecular arrangement in the liquid.