Solvation Free Energy Profile of the SCN- Ion across the Water-1,2-Dichloroethane Liquid/Liquid Interface. A Computer Simulation Study

• Tipo: Artigo em Revista Científica Internacional
• Data: 2011

Autores

Maria Darvas (Autor) Outra; Miguel Jorge (Autor) Outra; Natalia N D S Cordeiro (Autor) FCUP; Pal Jedlovszky (Autor) Outra

Revista

Título: Journal of Physical Chemistry C

Vol. 115

Páginas: 11140-11146

ISSN: 1932-7447

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 15 Citações

Scopus - 14 Citações

Classificação Científica

FOS: Ciências da engenharia e tecnologias > Engenharia dos materiais

Outras Informações

ID Authenticus: P-002-QH5

DOI: 10.1021/jp2018605

Abstract (EN): The solvation free energy profile of a single SCN- ion is calculated across the water-1,2-dichloroethane liquid/liquid interface at 298 K by the constraint force method. The obtained results show that the free energy cost of transferring the ion from the aqueous to the organic phase is about 70 kJ/mol, The free energy profile shows a small but clear well at the aqueous side of the interface, in the subsurface region of the water phase, indicating the ability of the SCN- ion to be adsorbed in the close vicinity of the interface. Upon entrance of the SCN- ion to the organic phase a coextraction of the water molecules of its first hydration shell occurs. Accordingly, when it is located at the boundary of the two phases the SCN- ion prefers orientations in which its bulky S atom is located at the aqueous side, and the small N atom, together with its first hydration shell, at the organic side of the interface.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 7