Structure of acetone and dimethyl sulfoxide from Monte Carlo simulations and MM2 calculations
Nenhuma Miniatura disponível
Data
2007-02-01
Autores
Marques Cordeiro, Joao Manuel
Título da Revista
ISSN da Revista
Título de Volume
Editor
Taylor & Francis Ltd
Resumo
The structure of acetone and dimethyl sulfoxide in the liquid phase is investigated using Monte Carlo simulations and MM2 calculations. The principal site - site correlations and degree of structure in both liquids have been investigated. The results showed that dimethyl sulfoxide is more structured than acetone. At short distances the dipoles of neighboring molecules are found to be in antiparallel configurations, but further apart the molecules tend to be aligned predominantly as head to tail. In both liquids there is evidence of strong methyl - oxygen interaction, important to the structure of the liquids. The contacts suggest weak hydrogen bonds between methyl hydrogen and oxygen.
Descrição
Palavras-chave
acetone, dimethyl sulfoxide, Monte Carlo simulations, MM2 calculations, liquid, structure
Como citar
Physics and Chemistry of Liquids. Abingdon: Taylor & Francis Ltd, v. 45, n. 1, p. 31-39, 2007.