45 research outputs found

    Sequence-specific self-sorting of the binding sites of a ditopic guest by cucurbituril homologues and subsequent formation of a hetero[4]pseudorotaxane

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    Ties us together: The selectivity and recognition behavior of cucurbit[n]uril (CB[n]) homologues (n = 6,7,8) towards a ditopic guest containing two distinct binding sites is explored. CB6, CB7, and CB8 recognize and self-sort the binding sites according to their size, shape, and chemical nature. In the presence of both CB6 and CB8 a hetero[4]pseudorotaxane is formed. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA

    Five-Component Self-Assembly of Cucurbituril-Based Hetero-pseudorotaxanes

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    [5]Pseudorotaxanes can be obtained by self-sorting using heteroditopic guests and various cucurbituril homologues as hosts. The assembly and chemically induced disassembly of the pseudorotaxanes can be monitored by measuring the fluorescence of the anthracene guest in solution. Mass spectral evidence for the supramolecular assemblies is obtained in the gas phase. The disassembly in the gas phase can be achieved by collision-induced dissociation leading to the corresponding [2]- and [3]pseudorotaxanes.Ministerio de Economia y Competitividad, Madrid, Spain [CTQ2011-28390, CTQ2014-54729-C2-1-P, BES2015-074458]; Junta de Andalucia [P12-FQM2140]; Fundacao para a Ciencia e a Tecnologia, Lisbon, Portugal [SFRH/BD/81628/2011]; Egyptian Ministry of Higher Education, Cairoinfo:eu-repo/semantics/publishedVersio

    Supramolecular Assemblies Constructed by Cucurbituril-Catalyzed Click Reaction

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    Cataloged from PDF version of article.Cucurbituril homologues are multi-functional macrocycles that can find applications in many areas and have numerous interesting features setting them apart from the other macrocycles. Among them, the ability of one of the cucurbituril homologues, cucurbit[6]uril (CB6), to catalyze 1,3-dipolar cycloaddition in a regiospecific fashion is truly exceptional. Using this feature, small molecules can be clicked together to form complex structures in a very efficient way. Accordingly, in this article we review recent research involving the use of CB6-catalyzed 1,3-dipolar cycloaddition or the click reaction of CB6 in the construction of supramolecular assemblies including rotaxanes, pseudorotaxanes, polyrotaxanes, polypseudorotaxanes, molecular switches, machines, and nanovalves

    Data for: The effect of atomic concentration on the structural evolution of Zr100-xCox alloys during rapid solidification process

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    Processed and unprocessed data related to the Zr-Co alloy was added

    Molecular dynamics study of the ternary Cu50Ti25Zr25 bulk glass forming alloy

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    The structure and thermodynamic properties of a ternary Cu50Ti25Zr25 metallic glass forming alloy in solid-liquid to glass phases were studied using molecular dynamics (MD) method based on tight-binding (TB) potentials. An atomic description of the melting, glass formation and crystallization process has been analyzed using different heating and cooling rates. The computed Glass Forming Ability (GFA) parameters are in good agreement with experimental data. The structure analysis of the Cu50Ti25Zr25 based on molecular dynamics simulation will be also presented and compared with available MD results. We have also discussed the crystallization transition with two different interatomic potentials used in this wor

    Liquid -to-glass transition in bulk glass-forming Cu55-xZr45Agx alloys using molecular dynamic simulations

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    We report results from molecular dynamics (MD) studies concerning the microscopic structure of the ternary, bulk metallic glass-forming Cu55-x Zr45Agx (x=0,10,20) alloys using tight-binding potentials. Understanding of the nature of Glass Forming Ability (GFA) of studied alloys, GFA parameters, glass transition temperature (T-g), melting temperature (T-m), reduced glass transition temperature (T-g/T-m), the supercooled liquid region and other parameters were simulated and compared with experiments. The computed pair distribution functions reproduce well experimental x-ray data of Inoue and co-workers. Structure analysis of the Cu-Zr-Ag alloy based on MD simulation will be also presente

    Data for: The effect of atomic concentration on the structural evolution of Zr100-xCox alloys during rapid solidification process

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    Processed and unprocessed data related to the Zr-Co alloy was added.THIS DATASET IS ARCHIVED AT DANS/EASY, BUT NOT ACCESSIBLE HERE. TO VIEW A LIST OF FILES AND ACCESS THE FILES IN THIS DATASET CLICK ON THE DOI-LINK ABOV

    Molecular dynamics study of structure and glass forming ability of Zr

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    In this study, the temperature effects on the structural evolution of the Zr70Pd30 binary alloy in the glassy and liquid states were studied using the molecular dynamics simulations based on the many-body type tight-binding potential. We considered the following properties in detail: the temperature dependence of the volume, the partial and total pair distribution functions and the simulated glass transition temperature. The effects of the cooling rates on the glass transition temperature were examined. The Wendt-Abraham parameter was calculated to determine the glass transition temperature of Zr70Pd30 glassy alloy. The pair analysis technique of Honeycutt-Andersen was applied to define local atomic arrangements produced from molecular dynamics simulations. The results show that the icosahedral ordering in glassy state has been composed during quenching period, and the simulated glass transition temperature and the total pair distribution functions are in good agreement with the experimental data
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