NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone (Articolo in rivista)

Type

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

Label

• NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

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

• 10.1021/jp505286z (literal)

Alternative label

• Marianna Usula, Silvia Porcedda, Francesca Mocci, Lorenzo Gontrani, Ruggero Caminiti, Flaminia Cesare Marincola (2014)
  NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone
  in The journal of physical chemistry. B
  (literal)

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

• Marianna Usula, Silvia Porcedda, Francesca Mocci, Lorenzo Gontrani, Ruggero Caminiti, Flaminia Cesare Marincola (literal)

Pagina inizio

• 10493 (literal)

Pagina fine

• 10502 (literal)

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

• 118 (literal)

Rivista

• ?The ?journal of physical chemistry. B (Rivista)

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

• 3 (literal)

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

• Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Cagliari, S.S. 554 Bivio Sestu, 09042 Monserrato, Italy Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm, Sweden CNR - Istituto di Struttura della Materia, Area della Ricerca di Roma Tor Vergata, Via del Fosso del Cavaliere 100, I-00133 Roma, Italy Dipartimento di Chimica, Università di Roma \"La Sapienza\", P.le Aldo Moro 5, I-00185 Roma, Italy (literal)

Titolo

• NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone (literal)

Abstract

• N-Methyl-2-pyrrolidone (NMP) is a solvent with applications in different industrial fields. Although largely employed in aqueous mixtures, little is known on the structural and dynamic properties of this system. In order to improve the knowledge on NMP aqueous solutions, useful to the development of their applications, NMR spectroscopy, calorimetric titration, and puckering analysis of molecular dynamics (MD) simulations were employed in this work. Our calorimetric study evidenced the presence of strong interactions between NMP and water and revealed that, under comparable conditions, the solvation of NMP by water results in an interaction stronger than the solvation of water by NMP. Overall, the changes of 1H and 13C chemical shifts and 2D ROESY spectra upon dilution suggested a preferential location of water nearby the carbonyl group of NMP and the formation of hydrogen bonding between these two molecules. In parallel, observation of correlation times by 13C NMR spectroscopy evidenced a different dynamic behavior moving from the NMP-rich region to the water-rich region, characterized by a maximum value at about 0.7 water mole fraction. MD simulations showed that the NMP conformation remains the same over the whole concentration range. Our results were discussed in terms of changes in the NMP assembling upon dilution. (literal)

Prodotto di

• STRUTTURA E DINAMICA SU SCALA MESOSCOPICA DI SALI LIQUIDI (MD.P06.038.003) (Modulo)
• Struttura e dinamica su scala mesoscopica di sali liquidi (MD.P06.038.001) (Modulo)
• Institute of structure of matter (ISM) (Istituto)

Autore CNR

• LORENZO GONTRANI (Persona)

Incoming links:

Prodotto

• Institute of structure of matter (ISM) (Istituto)
• STRUTTURA E DINAMICA SU SCALA MESOSCOPICA DI SALI LIQUIDI (MD.P06.038.003) (Modulo)
• Struttura e dinamica su scala mesoscopica di sali liquidi (MD.P06.038.001) (Modulo)

Autore CNR di

• LORENZO GONTRANI (Persona)

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

• ?The ?journal of physical chemistry. B (Rivista)