Structure and dynamics of polar liquids: A molecular dynamics investigation of N,N-dimethyl formamide

A molecular dynamics study of liquid N,N-dimethyl formamide has been carried out. Orientational correlation functions suggest a stacked antiparallel ordering at short distances (< 5Å) and a perpendicular + configuration at intermediate distances. The proposed ordering is in agreement with the recent 13C NMR results of Konrat and Sterk and suggests a stronger association of CH3(t) with O than of CH3(c) with O. Both the translational and the rotational motions are anisotropic. The diffusion constants for rotation along the different directions are different, in agreement with the NMR results.