A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

Cordeiro, Joao M. M.; Soper, Alan K.

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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

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Author(s):	Cordeiro, Joao M. M. ^[1] ; Soper, Alan K. ^[1] Total Authors: 2
Affiliation:	^[1] STFC Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon - England Total Affiliations: 1
Document type:	Journal article
Source:	Journal of Chemical Physics; v. 138, n. 4 JAN 28 2013.
Web of Science Citations:	66
Abstract
The solvation of N-methylformamide (NMF) by dimethylsulfoxide (DMSO) in a 20% NMF/DMSO liquid mixture is investigated using a combination of neutron diffraction augmented with isotopic substitution and Monte Carlo simulations. The aim is to investigate the solute-solvent interactions and the structure of the solution. The results point to the formation of a hydrogen bond (H-bond) between the H bonded to the N of the amine group of NMF and the O of DMSO particularly strong when compared with other H-bonded liquids. Moreover, a second cooperative H-bond is identified with the S atom of DMSO. As a consequence of these H-bonds, molecules of NMF and DMSO are rather rigidly connected, establishing very stable dimmers in the mixture and very well organized first and second solvation shells. (C) 2013 American Institute of Physics. {[}http://dx.doi.org/10.1063/1.4773346] (AU)

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