A theoretical investigation of the interactions between water molecules and ionic liquids

Article Abstract:

Quantum chemical calculations were used to investigate the interaction between water molecules and ionic liquids based on the imidazolium cation with anions [Cl.sup.-], [Br.sup.-] and B[F.sub.4.sup.-]. The water molecules interact with anions to form [X.sup.-]...W, 2[X.sup.-]...2W, B[F.sub.4.sup.-]...W (X=Cl or Br, W=water) complexes and the strength of the interactions follow the trend anion-W>cation-W>ion pair -W.

Water, Ionic solutions

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Carotenoid radical cation formation in LH2 of purple bacteria: A quantum chemical study

Article Abstract:

Quantum chemical calculations for three different carotenoids, neurosporene, spheroidene, and spheroidenone are used to investigate the interactions between carotenoid and bacteriochlorophyll in LH2 using density functional theory. A molecular mechanism for carotenoid radical cation formation is described in which it is formed through a vibrationally excited carotenoid [S.sub.1] or S* state.

Germany, Usage, Carotenoids, Density functionals, Density functional theory

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Spintronic transport through polyphenoxyl radical molecules

Article Abstract:

Coherent quantum transport properties through the spin-polarized polyphenoxyl radical molecule, using the density functional derived tight binding model and the Greens functions method is investigated. The result indicates that the adsorption of some chemical species on the radical sites can be sensed by the change in conductance of the molecular bridge.

Polyphenols

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