Solvation of tetraalkylammonium chlorides in acetonitrile-water mixtures: Mass spectrometry and molecular dynamics simulations (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Solvation of tetraalkylammonium chlorides in acetonitrile-water mixtures: Mass spectrometry and molecular dynamics simulations (Articolo in rivista) (literal)

Anno

• 2005-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1002/cphc.200500050 (literal)

Alternative label

• Saielli, G., Scorrano, G., Bagno, A., Wakisaka, A. (2005)
  Solvation of tetraalkylammonium chlorides in acetonitrile-water mixtures: Mass spectrometry and molecular dynamics simulations
  in ChemPhysChem (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Saielli, G., Scorrano, G., Bagno, A., Wakisaka, A. (literal)

Pagina inizio

• 1307 (literal)

Pagina fine

• 1315 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 6 (literal)

Rivista

• ChemPhysChem (Rivista)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Dipartimento di Scienze Chimiche, Universit di Padova via Marzolo, 1 35131, Padova (Italy) National Institute of Advanced Industrial Science and Technology (AIST), Onogawa 16-1, Ibaraki 305-8569, Tsukuba (Japan) Istituto per la Tecnologia delle Membrane del CNR Sezione di Padova, via Marzolo, 1 I35131, Padova (Italy) (literal)

Titolo

• Solvation of tetraalkylammonium chlorides in acetonitrile-water mixtures: Mass spectrometry and molecular dynamics simulations (literal)

Abstract

• The solvation of tetramethylammonium chloride (Me4NCl) and tetra-n-butylammonium chloride (Bu4NCl) in water-acetonitrile mixtures was investigated by mass spectrometry of clusters isolated from the solution. As far as the positive ions are concerned, clusters composed of alkylammonium ions and acetonitrile molecules only were observed, even for mixtures with high water content. In contrast, for the negative ions, clusters composed of chloride with both water and/or acetonitrile molecules were observed. For the smaller system (Me4NCl) we performed quantum chemical calculations and molecular dynamics simulations. It was found that even though water is present in the solvation shell of Me4N+ , only acetonitrile has a strong electrostatic interaction with the cation. Water molecules around Me4N+ form hydrogen bonds with other water molecules, and they interact with Me4N+ mainly via dispersive interactions. These results indicate that Me4N+ behaves like a hydrophobic solute. On the other hand, the interaction of Cl? with water and acetonitrile is of comparable strength and, in both cases, the electrostatic interaction dominates. Herein we demonstrate experimentally and theoretically that positive and negative ions give rise to characteristic solvation structures in mixed solvents: even a relatively small organic cation, such as Me4N+, exhibits a hydrophobic-like solvation shell. (literal)

Prodotto di

• Institute on membrane technology (ITM) (Istituto)
• Sistemi catalitici innovativi e membrane funzionali per ossidazioni eco-sostenibili (PM.P02.007.006) (Modulo)

Autore CNR

• GIACOMO SAIELLI (Unità di personale interno)
• GIANFRANCO SCORRANO (Unità di personale esterno)

Incoming links:

Prodotto

• Institute on membrane technology (ITM) (Istituto)
• Sistemi catalitici innovativi e membrane funzionali per ossidazioni eco-sostenibili (PM.P02.007.006) (Modulo)

Autore CNR di

• GIACOMO SAIELLI (Unità di personale interno)
• GIANFRANCO SCORRANO (Unità di personale esterno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ChemPhysChem (Rivista)