In this work we report molecular mechanics and ab intio calculations on the geminal di-imidazolium bis(trifluoromethylsulfonyl)amide ionic liquid in the gas phase We report the likely energetically preferred geometries of the ionic complex and its main features in terms of charge distribution electronic density structure, and energetics We find that the gas phase structure of the ionic complex is quite compact and that the alkyl chain connecting the two imidazolium charged rings is strongly bent in order to maximize their electrostatic interactions with the two anions
The Structure of Geminal Imidazolium Bis(trifluoromethylsulfonyl)amide Ionic Liquids A Theoretical Study of the Gas Phase Ionic Complexes / Bodo, Enrico; Caminiti, Ruggero. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 114:47(2010), pp. 12506-12512. [10.1021/jp107023b]
The Structure of Geminal Imidazolium Bis(trifluoromethylsulfonyl)amide Ionic Liquids A Theoretical Study of the Gas Phase Ionic Complexes
BODO, Enrico;CAMINITI, Ruggero
2010
Abstract
In this work we report molecular mechanics and ab intio calculations on the geminal di-imidazolium bis(trifluoromethylsulfonyl)amide ionic liquid in the gas phase We report the likely energetically preferred geometries of the ionic complex and its main features in terms of charge distribution electronic density structure, and energetics We find that the gas phase structure of the ionic complex is quite compact and that the alkyl chain connecting the two imidazolium charged rings is strongly bent in order to maximize their electrostatic interactions with the two anionsI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
