Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 47, Pages 12506-12512Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp107023b
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Funding
- Scientific Committee of the University of Rome
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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
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