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Recently Addicoat demonstrated the importance of taking into account conformational flexibility in ionic liquid clusters. We have started geometry optimizations of the complexes from large numbers of initial geometries for taking into account conformational flexibility (conformation of alkyl chains, position and orientation of cation and anion). We started the geometry optimizations of the dmpaCl complex from 25 initial geometries.
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Recently Addicoat demonstrated the importance of taking into account conformational flexibility in ionic liquid clusters. We have started geometry optimizations of the complexes from large numbers of initial geometries for taking into account conformational flexibility (conformation of alkyl chains, position and orientation of cation and anion). We started the geometry optimizations of the dmpaCl complex from 25 initial geometries.
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Different hydrogen bonding structures (linear, bifurcated, trifurcated) are found for the complexes of primary alkyl ammonium cations.
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Different hydrogen bonding structures (linear, bifurcated, trifurcated) are found for the complexes of primary alkyl ammonium cations.
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5-H is less stable.
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5-H is less stable.
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92
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Fumino reported that the binding energy calculated for the 1-butyl-3-methylimidazolium nitrate by DFT method is larger than that of propylammonium nitrate (Ref.). Our calculations suggests that the interactions of tertiary alkyl ammonium cations with anions are stronger than the interactions of quaternary alkyl ammonium cations as in the case of the primary ammonium cation.
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Fumino reported that the binding energy calculated for the 1-butyl-3-methylimidazolium nitrate by DFT method is larger than that of propylammonium nitrate (Ref.). Our calculations suggests that the interactions of tertiary alkyl ammonium cations with anions are stronger than the interactions of quaternary alkyl ammonium cations as in the case of the primary ammonium cation.
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form) calculated for ion pairs. Site-site radial distribution functions of dmpaTFSA
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form) calculated for ion pairs. Site-site radial distribution functions of dmpaTFSA.
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