caa a22 4500 605510660 CHVBK 20210128100647.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00894-014-2561-5 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2561-5 Quantum chemical studies on nanostructures of the hydrated methylimidazolium-based ionic liquids [Elektronische Daten] [Hossein Roohi, Shiva Khyrkhah] The B3LYP and M06-2X suits of density functional theory in conjunction with the 6-311++G(2d,2p) basis set were employed to investigate the nanostructures formed from the interaction between water molecules and ionic liquids based on methylimidazolium cation (MIM+) with the anions (X1-5 = CH3COO−, CF3COO−, NO3 −, BF4 −, and N(CN)2 −) on a molecular level. Based on the calculated Gibbs free binding energies, the predicted stability order of nanostructures in the gas phase is [MIM]X1 > [MIM]X2 > [MIM]X3 > [MIM]X4 > [MIM]X5. The estimated solvation enthalpy of ions implied that the stability of anions NO3 − and CH3COO− in water is greater than those of MIM+ and other anions. Tendency of hydrated anions to react with hydrated cations to form the solvated ion pairs is slightly smaller than the tendency of hydrated anions (cations) to react with unsolvated cations (anions). The strengths of the interactions in studied categories follow the trend X-W > MIM-W > [MIM]X -W. Springer-Verlag Berlin Heidelberg, 2015 Gibbs free binding energy nationallicence Methylimidazolium-based ionic liquid nationallicence M06-2X nationallicence Solvation energy nationallicence NBO nationallicence Roohi Hossein Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran aut Khyrkhah Shiva Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-11 1610-2940 21:1<1 2015 21 894 https://doi.org/10.1007/s00894-014-2561-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2561-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Roohi Hossein Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran aut NATIONALLICENCE 700 1- Khyrkhah Shiva Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-11 1610-2940 21:1<1 2015 21 894