http://www.cnr.it/ontology/cnr/individuo/prodotto/ID274106

Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate (Articolo in rivista)

Type

Label

Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate (Articolo in rivista) (literal)

Anno

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

Alternative label

Campetella, Marco and Gontrani, Lorenzo and Bodo, Enrico and Ceccacci, Francesca and Marincola, Flaminia Cesare and Caminiti, Ruggero (2013)
Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate
in The Journal of chemical physics
(literal)

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

Campetella, Marco and Gontrani, Lorenzo and Bodo, Enrico and Ceccacci, Francesca and Marincola, Flaminia Cesare and Caminiti, Ruggero (literal)

Pagina inizio

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

Rivista

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

Note

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

Campetella, M (Reprint Author), Univ Roma La Sapienza, Dipartimento Chim, Ple Aldo Moro 5, I-00185 Rome, Italy. Campetella, Marco; Bodo, Enrico; Ceccacci, Francesca; Caminiti, Ruggero, Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy. Gontrani, Lorenzo, CNR, Ist Struttura Mat, Area Ric Roma Tor Vergata, I-00133 Rome, Italy. Marincola, Flaminia Cesare, Univ Cagliari, Dipartimento Sci Chim & Geol, I-09042 Monserrato, CA, Italy. (literal)

Titolo

Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate (literal)

Abstract

In this study, we discuss, using molecular dynamics simulations and energy-dispersive x-ray diffraction data, how a conformational isomerism can dramatically alter the nanosegregation phenomena that take place in a prototypical ionic liquid. The diffraction patterns of liquid 2-methoxyethylammonium nitrate are compared with the results from molecular dynamics simulations. The simulations conditions and force field parameters have been varied producing different charge models and different populations of conformers of the cation. We show that, while the short range structure is relatively unchanged in the models, the long range aggregation phenomena deemed responsible for the appearance of low Q peaks in the X-ray patterns strongly depend on the choice of the charge model. In the title compound, the best agreement with the experiment, where no low Q peaks appear, occurs if the point charges are calculated using the gauche conformation of the cation, which is characterized by an intramolecular hydrogen bond between ammonium and ether groups. (C) 2013 AIP Publishing LLC. (literal)

Prodotto di