Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/900
Title: Structure and dynamics of polar liquids: A molecular dynamics investigation of N,N-dimethyl formamide
Authors: Yashonath, S
Rao, C N R
Keywords: Spin-Lattice Relaxation
C-13 Nmr Relaxation
Internal-Rotation
Isopentane Glass
Energy Functions
Hydrogen-Bond
Methyl-Groups
Force-Field
Peptides
Proteins
Issue Date: 1-Sep-1991
Publisher: Elsevier Science BV
Citation: Chemical Physics 155(3), 351-356 (1991)
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.
Description: Restricted Access
URI: http://hdl.handle.net/10572/900
Other Identifiers: 0301-0104
Appears in Collections:Research Papers (Prof. C.N.R. Rao)

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