title: A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide.
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.
authors: STFC Rutherford Appleton Laboratory, ISIS Facility, Harwell Science and Innovation Campus, Didcot, OX11 0QX Oxon, England. cordeiro@dfq.feis.unesp.br
authors: João M M
authors: JM
authors: Cordeiro
authors: Alan K
authors: AK
authors: Soper
mesh_terms: D004121:Dimethyl Sulfoxide / Q000737:chemistry*; D005559:Formamides / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D033363:Neutron Diffraction; D012995:Solubility
chemical_list: D005559:Formamides; C002950:methylformamide; D004121:Dimethyl Sulfoxide