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Perylene molecule penetrating in a zeolite channel
Version 3 2016-08-03, 14:39
Version 2 2016-07-27, 01:58
Version 1 2016-07-26, 11:54
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posted on 2016-08-03, 14:39 authored by gloria tabacchigloria tabacchi, gion calzaferri, ettore foisSupporting movie for the article "One-Dimensional Self-Assembly of Perylene-Diimide Dyes by Unidirectional Transit of Zeolite Channel Openings" published in:
Chem. Commun., 2016
DOI: 10.1039/C6CC05303CThe movie features a dye molecule (perylene-diimide, cyan) passing through the narrow channel opening of a porous material (zeolite L, grey). The motions of the molecule and of the porous host are cooperative, and allow the entrance and encapsulation of the dye.
The interactions of the carbonyl oxygens of the dye (red) with the zeolite potassium cations (purple) play a key role in the process.
Popular summary of this article: https://goo.gl/T5bSL4
Blog post on this paper: see the 3rd link below
Funding
Italian MIUR: FIRB “ImPACT” (RBFR12CLQD); INFOCHEM project PRIN 2010CX2TLM_006. Insubria FAR 2014. CINECA (Bologna, Italy) - ISCRA computing grant (“DENARI” HP10B6JTDP)
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- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Other chemical sciences not elsewhere classified
- Colloid and surface chemistry
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Keywords
zeoliteperylene diimideperylene bisimidediffusion motionsunidirectional motionnanocompositeshybrid compositesinorganic-organicmodeling and simulationvibrational motionsmolecular vibrationsseilf-assemblyself-organizationfirst principles molecular dynamicsdensity functional calculationsmetadynamicsunidirectional transitsupramolecular organizationmodeling calculationsdye-zeolite compositeschromophoresperylene diimidessupramolecular compositesperylene unitzeolite frameworkmaterials sciencedensity functional theorycomputational modelsconfined environmentsone-dimensionalhost-guest materialshost-guest interactionsChemical Characterisation of MaterialsChemical Sciences not elsewhere classifiedColloid and Surface ChemistryComputational ChemistryMolecular PhysicsNanochemistry and Supramolecular ChemistryMacromolecular and Materials Chemistry not elsewhere classifiedOrganic Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsPhysical Chemistry not elsewhere classifiedPhysical Organic ChemistryQuantum ChemistrySolid State ChemistrySupramolecular ChemistrySynthesis of MaterialsTheoretical and Computational Chemistry not elsewhere classifiedTheory and Design of MaterialsTransport Properties and Non-equilibrium ProcessesComplex Physical SystemsCondensed Matter PhysicsCondensed Matter Physics not elsewhere classifiedSurfaces and Structural Properties of Condensed MatterCondensed Matter Modelling and Density Functional TheoryComputational PhysicsNanomanufacturingNanofabrication, Growth and Self AssemblyNanomaterialsNanomedicineNanophotonicsNanoscale CharacterisationNanotechnology not elsewhere classified
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