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

Abstract

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.