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

Yashonath, S and Rao, CNR (1991) Structure and dynamics of polar liquids:a molecular dynamics investigation of N,N-dimethyl formamide. In: Chemical Physics, 155 (3). pp. 351-356.

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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 $(< 5 \AA)$ and a perpendicular + configuration at intermediate distances. The proposed ordering is in agreement with the recent $^1^3C\hspace{2mm}NMR$ results of Konrat and Sterk and suggests a stronger association of $CH_3(t)$ with 0 than of $CH_3(c)$ with 0. 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.

Item Type: Journal Article
Additional Information: Copyright of this article with Elsevier.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 08 Sep 2006
Last Modified: 19 Sep 2010 04:31
URI: http://eprints.iisc.ernet.in/id/eprint/8515

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