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

STFC Rutherford Appleton Laboratory, ISIS Facility, Harwell Science and Innovation Campus, Didcot, OX11 0QX Oxon, England. cordeiro@dfq.feis.unesp.br

The Journal of chemical physics 2013 Jan 28

filter terms:

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.

Citation

João M M Cordeiro, Alan K Soper. A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide. The Journal of chemical physics. 2013 Jan 28;138(4):044502