Molecular machines in action: disassembling of a rotaxane
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posted on 2016-05-20, 02:26 authored by gloria tabacchigloria tabacchi, Serena Silvi, Margherita Venturi, Alberto Credi, Ettore FoisMovie showing the dethreading of a ZZ-diazobenzene axle from a macrocycle.
The process occurs via a transition state and an intermediate structure, in which the components are still threaded together. The dethreading the ZZ axle has a higher energy barrier than that of the EE axle, in agreement with the experimental kinetic data.
See also the blog bost at:
https://yourmoleculardreams.wordpress.com/2016/06/23/disassembling-molecular-machines/
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Italian Ministry of Education, University and Research. Grant Number: PRIN 2010CX2TLM University of Bologna
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- Supramolecular chemistry
- Theoretical quantum chemistry
- Nanochemistry
- Computational chemistry
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- Physical properties of materials
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- Physical organic chemistry
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molecular machinesrotaxanemetadynamicsmolecular dynamicssupramolecular chemistrymolecular pumpquantum chemistrydensity functional theorymolecular recognitionratchet potentialpseudorotaxane structurepseudorotaxaneself assemblytransitdiazobenzenemacrocyclicmacrocyclic receptoraxlemolecular motorsmolecular switchesmolecular wheelsinterlocked moleculesmolecular componentsunidirectionallyexternal stimulicontrolled motioncomputational chemistryMolecular modelling studysimulation and modelingcomputer simulationsunidirectional transitthreadingSupramolecular ChemistryQuantum ChemistryNanochemistry and Supramolecular ChemistryComputational ChemistryChemical Sciences not elsewhere classifiedPhysical Chemistry of MaterialsTheoretical and Computational Chemistry not elsewhere classifiedPhysical Organic ChemistryPhysical Chemistry not elsewhere classifiedChemical Thermodynamics and EnergeticsMolecular PhysicsTheory and Design of MaterialsOrganic Chemistry not elsewhere classified
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