A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide
Carregando...
Data
2013-01-28
Autores
Orientador
Coorientador
Pós-graduação
Curso de graduação
Título da Revista
ISSN da Revista
Título de Volume
Editor
American Institute of Physics (AIP)
Tipo
Artigo
Direito de acesso
Acesso restrito
Resumo
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]
Descrição
Palavras-chave
Idioma
Inglês
Como citar
Journal Of Chemical Physics. Melville: Amer Inst Physics, v. 138, n. 4, 7 p., 2013.